4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid

C18H16ClN3O5S — CID 2329120

IUPAC4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid
SMILESCc1c(NS(=O)(=O)c2cc(C(=O)O)ccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H16ClN3O5S/c1-11-16(17(23)22(21(11)2)13-6-4-3-5-7-13)20-28(26,27)15-10-12(18(24)25)8-9-14(15)19/h3-10,20H,1-2H3,(H,24,25)
InChIKeyNIRNVOUEYNAKQN-UHFFFAOYSA-N
MW421.86 g/mol
LogP2.64
Rot. Bonds5

About 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid

4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid (PubChem CID 2329120) has the molecular formula C18H16ClN3O5S and a molecular weight of 421.86 g/mol. Its IUPAC name is 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid
PubChem CID2329120
Molecular FormulaC18H16ClN3O5S
Molecular Weight421.86 g/mol
Exact Mass421.05
IUPAC Name4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid
SMILESCc1c(NS(=O)(=O)c2cc(C(=O)O)ccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H16ClN3O5S/c1-11-16(17(23)22(21(11)2)13-6-4-3-5-7-13)20-28(26,27)15-10-12(18(24)25)8-9-14(15)19/h3-10,20H,1-2H3,(H,24,25)
InChIKeyNIRNVOUEYNAKQN-UHFFFAOYSA-N
XLogP2.64
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid with MolForge

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Related Compounds

4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-ethyl-N-phenylbenzamide
CID 2335058
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4,5-trimethylbenzenesulfonamide
CID 7573888
4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 2992617
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methylbenzenesulfonamide
CID 2862939
4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(dimethylsulfamoyl)benzamide
CID 26499964
N-[4-chloro-3-[(4-chlorophenyl)sulfamoyl]phenyl]-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzamide
CID 3368355
(2-amino-2-oxoethyl) 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
CID 25036263
N-(2-chlorophenyl)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzamide
CID 26574997
2-carboxy-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenolate
CID 54703910
4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methoxybenzenesulfonamide
CID 163349923
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-phenylbenzamide
CID 24643280
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 2240078

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid (CID 2329120) is 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid is Cc1c(NS(=O)(=O)c2cc(C(=O)O)ccc2Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid?
The InChIKey is NIRNVOUEYNAKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O5S/c1-11-16(17(23)22(21(11)2)13-6-4-3-5-7-13)20-28(26,27)15-10-12(18(24)25)8-9-14(15)19/h3-10,20H,1-2H3,(H,24,25).
What are the key properties of 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid?
4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid has a molecular weight of 421.86 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 2329120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).