4-chloro-3-[(4-methyl-1-phenylpyrazol-3-yl)sulfamoyl]benzoic acid

C17H14ClN3O4S — CID 71878329

IUPAC4-chloro-3-[(4-methyl-1-phenylpyrazol-3-yl)sulfamoyl]benzoic acid
SMILESCc1cn(-c2ccccc2)nc1NS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C17H14ClN3O4S/c1-11-10-21(13-5-3-2-4-6-13)19-16(11)20-26(24,25)15-9-12(17(22)23)7-8-14(15)18/h2-10H,1H3,(H,19,20)(H,22,23)
InChIKeyNCRWNCXBEBODRY-UHFFFAOYSA-N
MW391.84 g/mol
LogP3.33
Rot. Bonds5

About 4-chloro-3-[(4-methyl-1-phenylpyrazol-3-yl)sulfamoyl]benzoic acid

4-chloro-3-[(4-methyl-1-phenylpyrazol-3-yl)sulfamoyl]benzoic acid (PubChem CID 71878329) has the molecular formula C17H14ClN3O4S and a molecular weight of 391.84 g/mol. Its IUPAC name is 4-chloro-3-[(4-methyl-1-phenylpyrazol-3-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(4-methyl-1-phenylpyrazol-3-yl)sulfamoyl]benzoic acid
PubChem CID71878329
Molecular FormulaC17H14ClN3O4S
Molecular Weight391.84 g/mol
Exact Mass391.04
IUPAC Name4-chloro-3-[(4-methyl-1-phenylpyrazol-3-yl)sulfamoyl]benzoic acid
SMILESCc1cn(-c2ccccc2)nc1NS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C17H14ClN3O4S/c1-11-10-21(13-5-3-2-4-6-13)19-16(11)20-26(24,25)15-9-12(17(22)23)7-8-14(15)18/h2-10H,1H3,(H,19,20)(H,22,23)
InChIKeyNCRWNCXBEBODRY-UHFFFAOYSA-N
XLogP3.33
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.84
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(4-methyl-1-phenylpyrazol-3-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-chloro-3-[(4-methyl-1-phenylpyrazol-3-yl)sulfamoyl]benzoic acid (CID 71878329) is 4-chloro-3-[(4-methyl-1-phenylpyrazol-3-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(4-methyl-1-phenylpyrazol-3-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[(4-methyl-1-phenylpyrazol-3-yl)sulfamoyl]benzoic acid is Cc1cn(-c2ccccc2)nc1NS(=O)(=O)c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(4-methyl-1-phenylpyrazol-3-yl)sulfamoyl]benzoic acid?
The InChIKey is NCRWNCXBEBODRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4S/c1-11-10-21(13-5-3-2-4-6-13)19-16(11)20-26(24,25)15-9-12(17(22)23)7-8-14(15)18/h2-10H,1H3,(H,19,20)(H,22,23).
What are the key properties of 4-chloro-3-[(4-methyl-1-phenylpyrazol-3-yl)sulfamoyl]benzoic acid?
4-chloro-3-[(4-methyl-1-phenylpyrazol-3-yl)sulfamoyl]benzoic acid has a molecular weight of 391.84 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(4-methyl-1-phenylpyrazol-3-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 71878329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).