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Oprea1_356754,ZINC00933736,ASN 04468971, 4-(azepan-1-ylsulfonyl)-N-(fu

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摘 要:Oprea1_356754,ZINC00933736,ASN 04468971, 4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl),benzenesulfonamide,Canonical SMILES: C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N(CC3=CC=CO3)CC4=CC=CS4,InChI: InChI=1/C22H26N2O5S3/c25-31(26
[Synonyms]
Oprea1_356754
ZINC00933736
ASN 04468971

[Structure]
Oprea1_356754,ZINC00933736,ASN 04468971, 4-(azepan-1-ylsulfonyl)-N-(fu

[ Properties Computed from Structure]
Molecular Weight494.64724 [g/mol]
Molecular FormulaC22H26N2O5S3
XLogP2.6
H-Bond Donor0
H-Bond Acceptor7
Rotatable Bond Count8
Exact Mass494.100384
MonoIsotopic Mass494.100384
Topological Polar Surface Area87.9
Heavy Atom Count32
Formal Charge0
Complexity792
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)
benzenesulfonamide
Canonical SMILES: C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N(CC3=CC=CO3)CC4=CC=CS4
InChI: InChI=1/C22H26N2O5S3/c25-31(26,
23-13-3-1-2-4-14-23)21-9-11-22(12-10-21)32(27,
28)24(17-19-7-5-15-29-19)18-20-8-6-16-30-20/h5-12,15-16H,1-4,13-14,
17-18H2

 
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