Structural Complex
Chemical ID: NS7
IUPAC Name: (3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=S1(=O)N[C@@H](C2CCCC2)Cc2ccc(S(=O)(=O)N3CCNCC3)cc21
InChI: InChI=1S/C17H25N3O4S2/c21-25(22)17-12-15(26(23,24)20-9-7-18-8-10-20)6-5-14(17)11-16(19-25)13-3-1-2-4-13/h5-6,12-13,16,18-19H,1-4,7-11H2/t16-/m1/s1
InChI Key: LMCUHBDPEQOEML-MRXNPFEDSA-N
Physiochemical Descriptor:
Formula: C19 H29 N3 O4 S2
Molecular weight: 427.581
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 1
Rotatable Bonds: 5
Heavy Atoms: 28
Systematic name
Program Version Descriptor
ACDLabs 10.04 (3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide
OpenEye OEToolkits 1.5.0 (3R)-3-cyclopentyl-6-methyl-7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-benzo[e][1,2]thiazine 1,1-dioxide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 10.04 O=S(=O)(c1c(cc2c(c1)S(=O)(=O)NC(C2)C3CCCC3)C)N4CCN(C)CC4
SMILES_CANONICAL CACTVS 3.341 CN1CCN(CC1)[S](=O)(=O)c2cc3c(C[C@@H](N[S]3(=O)=O)C4CCCC4)cc2C
SMILES CACTVS 3.341 CN1CCN(CC1)[S](=O)(=O)c2cc3c(C[CH](N[S]3(=O)=O)C4CCCC4)cc2C
SMILES_CANONICAL OpenEye OEToolkits 1.5.0 Cc1cc2c(cc1S(=O)(=O)N3CCN(CC3)C)S(=O)(=O)N[C@H](C2)C4CCCC4
SMILES OpenEye OEToolkits 1.5.0 Cc1cc2c(cc1S(=O)(=O)N3CCN(CC3)C)S(=O)(=O)NC(C2)C4CCCC4
InChI InChI 1.03 InChI=1S/C19H29N3O4S2/c1-14-11-16-12-17(15-5-3-4-6-15)20-27(23,24)19(16)13-18(14)28(25,26)22-9-7-21(2)8-10-22/h11,13,15,17,20H,3-10,12H2,1-2H3/t17-/m1/s1
InChIKey InChI 1.03 KQAGZLQCEURCKJ-QGZVFWFLSA-N
Chemical Database Mapping
Database Reference ID
DrugBank DB08305
PubChem 44129631
ZINC ZINC000039286895
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