benzenesulfonamide;N-[3-cyano-5-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;N-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide

C39H32F4N8O7S3 — CID 70291920

IUPACbenzenesulfonamide;N-[3-cyano-5-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;N-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(-c2cc(C(F)F)nn2NS(=O)(=O)c2ccccc2)cc1F.N#Cc1cc(-c2ccc(F)cc2)n(NS(=O)(=O)c2ccccc2)n1.NS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H14F3N3O3S.C16H11FN4O2S.C6H7NO2S/c1-26-16-8-7-11(9-13(16)18)15-10-14(17(19)20)21-23(15)22-27(24,25)12-5-3-2-4-6-12;17-13-8-6-12(7-9-13)16-10-14(11-18)19-21(16)20-24(22,23)15-4-2-1-3-5-15;7-10(8,9)6-4-2-1-3-5-6/h2-10,17,22H,1H3;1-10,20H;1-5H,(H2,7,8,9)
InChIKeyJOWLNGKQNKFNTL-UHFFFAOYSA-N
MW896.93 g/mol
LogP6.40
Rot. Bonds11

About benzenesulfonamide;N-[3-cyano-5-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;N-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide

benzenesulfonamide;N-[3-cyano-5-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;N-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 70291920) has the molecular formula C39H32F4N8O7S3 and a molecular weight of 896.93 g/mol. Its IUPAC name is benzenesulfonamide;N-[3-cyano-5-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;N-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Namebenzenesulfonamide;N-[3-cyano-5-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;N-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID70291920
Molecular FormulaC39H32F4N8O7S3
Molecular Weight896.93 g/mol
Exact Mass896.15
IUPAC Namebenzenesulfonamide;N-[3-cyano-5-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;N-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(-c2cc(C(F)F)nn2NS(=O)(=O)c2ccccc2)cc1F.N#Cc1cc(-c2ccc(F)cc2)n(NS(=O)(=O)c2ccccc2)n1.NS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H14F3N3O3S.C16H11FN4O2S.C6H7NO2S/c1-26-16-8-7-11(9-13(16)18)15-10-14(17(19)20)21-23(15)22-27(24,25)12-5-3-2-4-6-12;17-13-8-6-12(7-9-13)16-10-14(11-18)19-21(16)20-24(22,23)15-4-2-1-3-5-15;7-10(8,9)6-4-2-1-3-5-6/h2-10,17,22H,1H3;1-10,20H;1-5H,(H2,7,8,9)
InChIKeyJOWLNGKQNKFNTL-UHFFFAOYSA-N
XLogP6.40
TPSA221.16 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.93
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonamide;N-[3-cyano-5-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;N-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of benzenesulfonamide;N-[3-cyano-5-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;N-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide (CID 70291920) is benzenesulfonamide;N-[3-cyano-5-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;N-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for benzenesulfonamide;N-[3-cyano-5-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;N-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for benzenesulfonamide;N-[3-cyano-5-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;N-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide is COc1ccc(-c2cc(C(F)F)nn2NS(=O)(=O)c2ccccc2)cc1F.N#Cc1cc(-c2ccc(F)cc2)n(NS(=O)(=O)c2ccccc2)n1.NS(=O)(=O)c1ccccc1.
What is the InChIKey of benzenesulfonamide;N-[3-cyano-5-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;N-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is JOWLNGKQNKFNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3S.C16H11FN4O2S.C6H7NO2S/c1-26-16-8-7-11(9-13(16)18)15-10-14(17(19)20)21-23(15)22-27(24,25)12-5-3-2-4-6-12;17-13-8-6-12(7-9-13)16-10-14(11-18)19-21(16)20-24(22,23)15-4-2-1-3-5-15;7-10(8,9)6-4-2-1-3-5-6/h2-10,17,22H,1H3;1-10,20H;1-5H,(H2,7,8,9).
What are the key properties of benzenesulfonamide;N-[3-cyano-5-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;N-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide?
benzenesulfonamide;N-[3-cyano-5-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;N-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 896.93 g/mol, XLogP of 6.40, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonamide;N-[3-cyano-5-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;N-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 70291920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).