2-methyl-3-[(4-pyrimidin-5-ylphenyl)sulfamoyl]benzoic acid

C18H15N3O4S — CID 167764712

IUPAC2-methyl-3-[(4-pyrimidin-5-ylphenyl)sulfamoyl]benzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)Nc1ccc(-c2cncnc2)cc1
InChIInChI=1S/C18H15N3O4S/c1-12-16(18(22)23)3-2-4-17(12)26(24,25)21-15-7-5-13(6-8-15)14-9-19-11-20-10-14/h2-11,21H,1H3,(H,22,23)
InChIKeyPVYHCBGUBKZRNO-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.95
Rot. Bonds5

About 2-methyl-3-[(4-pyrimidin-5-ylphenyl)sulfamoyl]benzoic acid

2-methyl-3-[(4-pyrimidin-5-ylphenyl)sulfamoyl]benzoic acid (PubChem CID 167764712) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is 2-methyl-3-[(4-pyrimidin-5-ylphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[(4-pyrimidin-5-ylphenyl)sulfamoyl]benzoic acid
PubChem CID167764712
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name2-methyl-3-[(4-pyrimidin-5-ylphenyl)sulfamoyl]benzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)Nc1ccc(-c2cncnc2)cc1
InChIInChI=1S/C18H15N3O4S/c1-12-16(18(22)23)3-2-4-17(12)26(24,25)21-15-7-5-13(6-8-15)14-9-19-11-20-10-14/h2-11,21H,1H3,(H,22,23)
InChIKeyPVYHCBGUBKZRNO-UHFFFAOYSA-N
XLogP2.95
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-bromophenyl)sulfamoyl]-2-methylbenzoic acid
CID 63743640
2-methyl-3-(pyridin-3-ylsulfamoyl)benzoic acid
CID 63742304
3-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-methylbenzoic acid
CID 63744322
2,6-dimethyl-3-[(4-phenylphenyl)sulfamoyl]benzoic acid
CID 20505965
3-(isoquinolin-5-ylsulfonylamino)-2-methylbenzoic acid
CID 131962177
3-(2,3-dimethylbutylsulfamoyl)-2-methylbenzoic acid
CID 64570035
methyl 2-(phenylsulfamoyl)benzoate
CID 7939210
3-(cyanomethylsulfamoyl)-2-methylbenzoic acid
CID 63743988
2-methyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzoic acid
CID 61275775
3-(2,2-dimethoxyethylsulfamoyl)-2-methylbenzoic acid
CID 79548241
3-(but-3-enylsulfamoyl)-2-methylbenzoic acid
CID 113465362
3-[[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid
CID 132972483

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-pyrimidin-5-ylphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-methyl-3-[(4-pyrimidin-5-ylphenyl)sulfamoyl]benzoic acid (CID 167764712) is 2-methyl-3-[(4-pyrimidin-5-ylphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-methyl-3-[(4-pyrimidin-5-ylphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-methyl-3-[(4-pyrimidin-5-ylphenyl)sulfamoyl]benzoic acid is Cc1c(C(=O)O)cccc1S(=O)(=O)Nc1ccc(-c2cncnc2)cc1.
What is the InChIKey of 2-methyl-3-[(4-pyrimidin-5-ylphenyl)sulfamoyl]benzoic acid?
The InChIKey is PVYHCBGUBKZRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c1-12-16(18(22)23)3-2-4-17(12)26(24,25)21-15-7-5-13(6-8-15)14-9-19-11-20-10-14/h2-11,21H,1H3,(H,22,23).
What are the key properties of 2-methyl-3-[(4-pyrimidin-5-ylphenyl)sulfamoyl]benzoic acid?
2-methyl-3-[(4-pyrimidin-5-ylphenyl)sulfamoyl]benzoic acid has a molecular weight of 369.40 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-pyrimidin-5-ylphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 167764712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).