4-[(4-methylphenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid

C13H14N2O4S — CID 16780350

IUPAC4-[(4-methylphenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1ccc(CNS(=O)(=O)c2c[nH]c(C(=O)O)c2)cc1
InChIInChI=1S/C13H14N2O4S/c1-9-2-4-10(5-3-9)7-15-20(18,19)11-6-12(13(16)17)14-8-11/h2-6,8,14-15H,7H2,1H3,(H,16,17)
InChIKeyMVJYLHZYNBTVKN-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.50
Rot. Bonds5

About 4-[(4-methylphenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid

4-[(4-methylphenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 16780350) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methylphenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
PubChem CID16780350
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name4-[(4-methylphenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1ccc(CNS(=O)(=O)c2c[nH]c(C(=O)O)c2)cc1
InChIInChI=1S/C13H14N2O4S/c1-9-2-4-10(5-3-9)7-15-20(18,19)11-6-12(13(16)17)14-8-11/h2-6,8,14-15H,7H2,1H3,(H,16,17)
InChIKeyMVJYLHZYNBTVKN-UHFFFAOYSA-N
XLogP1.50
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chlorophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 30055975
4-[(6-methyl-3-pyridinyl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 62996039
4-[(2-methylphenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 16780221
4-(2,2-dimethylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 61167038
4-(2-phenylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 16780760
4-[(2,5-dimethylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 16780372
4-[(2,4-dimethylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 16780701
4-(3-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 60913798
4-[(3-hydroxy-2-methylpropyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 65034109
4-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 66186719
4-[(2,5-dimethylpyrrol-1-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 79090564
N-[(4-bromophenyl)methyl]-4-methylbenzenesulfonamide
CID 3370668

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(4-methylphenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid (CID 16780350) is 4-[(4-methylphenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(4-methylphenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(4-methylphenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid is Cc1ccc(CNS(=O)(=O)c2c[nH]c(C(=O)O)c2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is MVJYLHZYNBTVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-9-2-4-10(5-3-9)7-15-20(18,19)11-6-12(13(16)17)14-8-11/h2-6,8,14-15H,7H2,1H3,(H,16,17).
What are the key properties of 4-[(4-methylphenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
4-[(4-methylphenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 16780350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).