2-[[4-chloro-6-(2-methylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

C18H14ClN3O4S — CID 169224377

IUPAC2-[[4-chloro-6-(2-methylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1ccccc1-c1cc(Cl)nc(NS(=O)(=O)c2ccccc2C(=O)O)n1
InChIInChI=1S/C18H14ClN3O4S/c1-11-6-2-3-7-12(11)14-10-16(19)21-18(20-14)22-27(25,26)15-9-5-4-8-13(15)17(23)24/h2-10H,1H3,(H,23,24)(H,20,21,22)
InChIKeyHCPKVNCPVZLPFD-UHFFFAOYSA-N
MW403.85 g/mol
LogP3.60
Rot. Bonds5

About 2-[[4-chloro-6-(2-methylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

2-[[4-chloro-6-(2-methylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 169224377) has the molecular formula C18H14ClN3O4S and a molecular weight of 403.85 g/mol. Its IUPAC name is 2-[[4-chloro-6-(2-methylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-chloro-6-(2-methylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
PubChem CID169224377
Molecular FormulaC18H14ClN3O4S
Molecular Weight403.85 g/mol
Exact Mass403.04
IUPAC Name2-[[4-chloro-6-(2-methylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1ccccc1-c1cc(Cl)nc(NS(=O)(=O)c2ccccc2C(=O)O)n1
InChIInChI=1S/C18H14ClN3O4S/c1-11-6-2-3-7-12(11)14-10-16(19)21-18(20-14)22-27(25,26)15-9-5-4-8-13(15)17(23)24/h2-10H,1H3,(H,23,24)(H,20,21,22)
InChIKeyHCPKVNCPVZLPFD-UHFFFAOYSA-N
XLogP3.60
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylate
CID 163242879
2-[[4-chloro-6-(2-methoxyethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
CID 57322325
2-[(3-bromo-2-chloro-6-methylphenyl)sulfamoyl]benzoic acid
CID 70620304
2-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 170172689
6-chloro-2-(2-methylphenyl)quinoline-4-carboxylic acid;propane
CID 143490047
3-methyl-2-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 62998199
2-[[4-[2-[(2-carboxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]sulfamoyl]benzoic acid
CID 3328320
7-chloro-2-(2-methylphenyl)quinoline-4-carboxylic acid
CID 63462482
4-chloro-6-(2-methylphenyl)pyridine-2-carboxylic acid
CID 12784962
2-(ethylsulfamoyl)benzoic acid
CID 18725198
2-[(6-chloro-4-methoxypyridine-2-carbonyl)sulfamoyl]benzoic acid
CID 23002380
5-chloro-2-methyl-3-(pyrimidin-2-ylsulfamoyl)benzoic acid
CID 82874958

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-6-(2-methylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 2-[[4-chloro-6-(2-methylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 169224377) is 2-[[4-chloro-6-(2-methylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-chloro-6-(2-methylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-[[4-chloro-6-(2-methylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1ccccc1-c1cc(Cl)nc(NS(=O)(=O)c2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[[4-chloro-6-(2-methylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The InChIKey is HCPKVNCPVZLPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O4S/c1-11-6-2-3-7-12(11)14-10-16(19)21-18(20-14)22-27(25,26)15-9-5-4-8-13(15)17(23)24/h2-10H,1H3,(H,23,24)(H,20,21,22).
What are the key properties of 2-[[4-chloro-6-(2-methylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
2-[[4-chloro-6-(2-methylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 403.85 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-(2-methylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 169224377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).