Structural Complex
Chemical ID: NH6
IUPAC Name: ~{N}1-[(4-chlorophenyl)methyl]-~{N}1-cyclopentyl-~{N}4-(phenylmethyl)benzene-1,4-disulfonamide
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N(Cc2ccccc2)C2CCCC2)cc1
InChI: InChI=1S/C25H28N2O4S2/c28-32(29,26-19-21-9-3-1-4-10-21)24-15-17-25(18-16-24)33(30,31)27(23-13-7-8-14-23)20-22-11-5-2-6-12-22/h1-6,9-12,15-18,23,26H,7-8,13-14,19-20H2
InChI Key: WYSANMPOPCOCDR-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C25 H27 Cl N2 O4 S2
Molecular weight: 519.076
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 1
Rotatable Bonds: 9
Heavy Atoms: 34
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.6 ~{N}1-[(4-chlorophenyl)methyl]-~{N}1-cyclopentyl-~{N}4-(phenylmethyl)benzene-1,4-disulfonamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C25H27ClN2O4S2/c26-22-12-10-21(11-13-22)19-28(23-8-4-5-9-23)34(31,32)25-16-14-24(15-17-25)33(29,30)27-18-20-6-2-1-3-7-20/h1-3,6-7,10-17,23,27H,4-5,8-9,18-19H2
InChIKey InChI 1.03 CWMNFAGFCBOHSI-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Clc1ccc(CN(C2CCCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)NCc4ccccc4)cc1
SMILES CACTVS 3.385 Clc1ccc(CN(C2CCCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)NCc4ccccc4)cc1
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 c1ccc(cc1)CNS(=O)(=O)c2ccc(cc2)S(=O)(=O)N(Cc3ccc(cc3)Cl)C4CCCC4
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CNS(=O)(=O)c2ccc(cc2)S(=O)(=O)N(Cc3ccc(cc3)Cl)C4CCCC4
Chemical Database Mapping
Database Reference ID
ChEMBL CHEMBL5874448
PubChem 1176971
ZINC ZINC000000934012
SureChEMBL SCHEMBL20387923
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