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

C19H18ClN3O5S — CID 2341165

IUPAC4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoic acid
SMILESCc1c(N(C)S(=O)(=O)c2cc(C(=O)O)ccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H18ClN3O5S/c1-12-17(18(24)23(21(12)2)14-7-5-4-6-8-14)22(3)29(27,28)16-11-13(19(25)26)9-10-15(16)20/h4-11H,1-3H3,(H,25,26)
InChIKeyFYSXOAMEZRDVQM-UHFFFAOYSA-N
MW435.89 g/mol
LogP2.66
Rot. Bonds5

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

4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoic acid (PubChem CID 2341165) has the molecular formula C19H18ClN3O5S and a molecular weight of 435.89 g/mol. Its IUPAC name is 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoic acid
PubChem CID2341165
Molecular FormulaC19H18ClN3O5S
Molecular Weight435.89 g/mol
Exact Mass435.07
IUPAC Name4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoic acid
SMILESCc1c(N(C)S(=O)(=O)c2cc(C(=O)O)ccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H18ClN3O5S/c1-12-17(18(24)23(21(12)2)14-7-5-4-6-8-14)22(3)29(27,28)16-11-13(19(25)26)9-10-15(16)20/h4-11H,1-3H3,(H,25,26)
InChIKeyFYSXOAMEZRDVQM-UHFFFAOYSA-N
XLogP2.66
TPSA101.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[Benzyl(4-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid
CID 2357151
3-[Benzyl(4-fluorophenyl)sulfamoyl]-4-chlorobenzoic acid
CID 3688235
3-[Benzyl(phenyl)sulfamoyl]-4-chlorobenzoic acid
CID 2440137
3-[[[3-(1-Azepanylsulfonyl)-4-chlorophenyl]-oxomethyl]amino]benzoic acid
CID 1251694
3-[Benzyl(4-chlorophenyl)sulfamoyl]benzoic acid
CID 2428434
3-[Benzyl(2-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid
CID 3866743
3-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)sulfamoyl]benzoic acid
CID 1177192
2-[(4-Chloro-3-morpholin-4-ylsulfonylbenzoyl)-methylamino]benzoic acid
CID 2331252
3-[(4-Chlorophenyl)(prop-2-en-1-yl)sulfamoyl]benzoic acid
CID 2344576
[2-(2-Fluorophenyl)-2-oxoethyl] 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
CID 2496877
4-Chloro-3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]benzoic acid
CID 7996291
4-[3-(Azepane-1-sulfonyl)-4-chlorobenzamido]benzoic acid
CID 1514712

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoic acid?
The IUPAC name of 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoic acid (CID 2341165) is 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoic acid is Cc1c(N(C)S(=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)-methylsulfamoyl]benzoic acid?
The InChIKey is FYSXOAMEZRDVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O5S/c1-12-17(18(24)23(21(12)2)14-7-5-4-6-8-14)22(3)29(27,28)16-11-13(19(25)26)9-10-15(16)20/h4-11H,1-3H3,(H,25,26).
What are the key properties of 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoic acid?
4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoic acid has a molecular weight of 435.89 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 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)-methylsulfamoyl]benzoic acid is sourced from PubChem (CID 2341165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).