Structural Complex
Chemical ID: A1C4J
IUPAC Name: 4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[4-(1H-pyrrol-1-yl)benzene-1-sulfonyl]piperidine
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=S(=O)(c1ccc(-n2cccc2)cc1)N1CCC(c2nnc[nH]2)CC1
InChI: InChI=1S/C17H19N5O2S/c23-25(24,16-5-3-15(4-6-16)21-9-1-2-10-21)22-11-7-14(8-12-22)17-18-13-19-20-17/h1-6,9-10,13-14H,7-8,11-12H2,(H,18,19,20)
InChI Key: PJAWFXULKUSDBE-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C18 H21 N5 O2 S
Molecular weight: 371.457
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 0
Rotatable Bonds: 5
Heavy Atoms: 26
Systematic name
Program Version Descriptor
ACDLabs 14.52 4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[4-(1H-pyrrol-1-yl)benzene-1-sulfonyl]piperidine
OpenEye OEToolkits 3.1.0.0 4-(4-methyl-1,2,4-triazol-3-yl)-1-(4-pyrrol-1-ylphenyl)sulfonyl-piperidine
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=S(=O)(c1ccc(cc1)n1cccc1)N1CCC(CC1)c1nncn1C
InChI InChI 1.06 InChI=1S/C18H21N5O2S/c1-21-14-19-20-18(21)15-8-12-23(13-9-15)26(24,25)17-6-4-16(5-7-17)22-10-2-3-11-22/h2-7,10-11,14-15H,8-9,12-13H2,1H3
InChIKey InChI 1.06 ZFHLENIRSSBASD-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Cn1cnnc1C2CCN(CC2)[S](=O)(=O)c3ccc(cc3)n4cccc4
SMILES CACTVS 3.385 Cn1cnnc1C2CCN(CC2)[S](=O)(=O)c3ccc(cc3)n4cccc4
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cn1cnnc1C2CCN(CC2)S(=O)(=O)c3ccc(cc3)n4cccc4
SMILES OpenEye OEToolkits 3.1.0.0 Cn1cnnc1C2CCN(CC2)S(=O)(=O)c3ccc(cc3)n4cccc4
Chemical Database Mapping
Database Reference ID
PubChem 99821678
ZINC ZINC000183790411
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