[Synonyms]
Oprea1_052401
Oprea1_237290
ZINC00922960
ASN 04364240
[Structure]
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: N'-ethyl-N-(2-phenylethyl)-N'-(phenylmethyl)-N-(thiophen-2-ylmethyl)
benzene-1,4-disulfonamide
Canonical SMILES: CCN(CC1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N(CCC3=CC=CC=C3)CC4=CC=
CS4
InChI: InChI=1/C28H30N2O4S3/c1-2-29(22-25-12-7-4-8-13-25)36(31,
32)27-15-17-28(18-16-27)37(33,
34)30(23-26-14-9-21-35-26)20-19-24-10-5-3-6-11-24/h3-18,21H,2,19-20,
22-23H2,1H3
Oprea1_052401
Oprea1_237290
ZINC00922960
ASN 04364240
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 554.7438 [g/mol] |
| Molecular Formula | C28H30N2O4S3 |
| XLogP | 5 |
| H-Bond Donor | 0 |
| H-Bond Acceptor | 6 |
| Rotatable Bond Count | 12 |
| Exact Mass | 554.13677 |
| MonoIsotopic Mass | 554.13677 |
| Topological Polar Surface Area | 74.8 |
| Heavy Atom Count | 37 |
| Formal Charge | 0 |
| Complexity | 879 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 0 |
| Undefined Atom StereoCenter Count | 0 |
| Defined Bond StereoCenter Count | 0 |
| Undefined Bond StereoCenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
[ Descriptors Computed from Structure]
IUPAC Name: N'-ethyl-N-(2-phenylethyl)-N'-(phenylmethyl)-N-(thiophen-2-ylmethyl)
benzene-1,4-disulfonamide
Canonical SMILES: CCN(CC1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N(CCC3=CC=CC=C3)CC4=CC=
CS4
InChI: InChI=1/C28H30N2O4S3/c1-2-29(22-25-12-7-4-8-13-25)36(31,
32)27-15-17-28(18-16-27)37(33,
34)30(23-26-14-9-21-35-26)20-19-24-10-5-3-6-11-24/h3-18,21H,2,19-20,
22-23H2,1H3
