5-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiophene-2-sulfonamide

C21H19N3O5S3 — CID 2812823

IUPAC5-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiophene-2-sulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H19N3O5S3/c1-15-20(21(25)24(23(15)2)16-9-5-3-6-10-16)22-32(28,29)19-14-13-18(30-19)31(26,27)17-11-7-4-8-12-17/h3-14,22H,1-2H3
InChIKeyIKGRYRFBLNINMU-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.18
Rot. Bonds6

About 5-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiophene-2-sulfonamide

5-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiophene-2-sulfonamide (PubChem CID 2812823) has the molecular formula C21H19N3O5S3 and a molecular weight of 489.60 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiophene-2-sulfonamide
PubChem CID2812823
Molecular FormulaC21H19N3O5S3
Molecular Weight489.60 g/mol
Exact Mass489.05
IUPAC Name5-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiophene-2-sulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H19N3O5S3/c1-15-20(21(25)24(23(15)2)16-9-5-3-6-10-16)22-32(28,29)19-14-13-18(30-19)31(26,27)17-11-7-4-8-12-17/h3-14,22H,1-2H3
InChIKeyIKGRYRFBLNINMU-UHFFFAOYSA-N
XLogP3.18
TPSA107.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methylbenzenesulfonamide
CID 2862939
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
CID 2812825
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylsulfonylbenzenesulfonamide
CID 16644049
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4,5-trimethylbenzenesulfonamide
CID 7573888
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-fluoro-3-methylbenzenesulfonamide
CID 2133624
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9,10-dioxoanthracene-2-sulfonamide
CID 3636957
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100718194
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,4-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
CID 20858668
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9-oxofluorene-2-sulfonamide
CID 3658051
4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 2329120
2-carboxy-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenolate
CID 54703910
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 4235954

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiophene-2-sulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiophene-2-sulfonamide (CID 2812823) is 5-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiophene-2-sulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiophene-2-sulfonamide is Cc1c(NS(=O)(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 5-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiophene-2-sulfonamide?
The InChIKey is IKGRYRFBLNINMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S3/c1-15-20(21(25)24(23(15)2)16-9-5-3-6-10-16)22-32(28,29)19-14-13-18(30-19)31(26,27)17-11-7-4-8-12-17/h3-14,22H,1-2H3.
What are the key properties of 5-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiophene-2-sulfonamide?
5-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiophene-2-sulfonamide has a molecular weight of 489.60 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 2812823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).