[Synonyms]
Oprea1_256916
Oprea1_341438
ZINC00922806
ASN 04364142
[Structure]
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: 4-[4-(2,
3-dimethylphenyl)piperazin-1-yl]sulfonyl-N-ethyl-N-(phenylmethyl)
benzenesulfonamide
Canonical SMILES: CCN(CC1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCN(CC3)C4=CC=CC(=C4C)
C
InChI: InChI=1/C27H33N3O4S2/c1-4-29(21-24-10-6-5-7-11-24)35(31,
32)25-13-15-26(16-14-25)36(33,
34)30-19-17-28(18-20-30)27-12-8-9-22(2)23(27)3/h5-16H,4,17-21H2,1-3H3
Oprea1_256916
Oprea1_341438
ZINC00922806
ASN 04364142
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 527.69862 [g/mol] |
| Molecular Formula | C27H33N3O4S2 |
| XLogP | 4.8 |
| H-Bond Donor | 0 |
| H-Bond Acceptor | 7 |
| Rotatable Bond Count | 8 |
| Exact Mass | 527.191248 |
| MonoIsotopic Mass | 527.191248 |
| Topological Polar Surface Area | 78 |
| Heavy Atom Count | 36 |
| Formal Charge | 0 |
| Complexity | 892 |
| 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: 4-[4-(2,
3-dimethylphenyl)piperazin-1-yl]sulfonyl-N-ethyl-N-(phenylmethyl)
benzenesulfonamide
Canonical SMILES: CCN(CC1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCN(CC3)C4=CC=CC(=C4C)
C
InChI: InChI=1/C27H33N3O4S2/c1-4-29(21-24-10-6-5-7-11-24)35(31,
32)25-13-15-26(16-14-25)36(33,
34)30-19-17-28(18-20-30)27-12-8-9-22(2)23(27)3/h5-16H,4,17-21H2,1-3H3
