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

C13H11N3O4S — CID 62981433

IUPAC4-[(4-cyanophenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCN(c1ccc(C#N)cc1)S(=O)(=O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C13H11N3O4S/c1-16(10-4-2-9(7-14)3-5-10)21(19,20)11-6-12(13(17)18)15-8-11/h2-6,8,15H,1H3,(H,17,18)
InChIKeyXPWXKMUTMSATJU-UHFFFAOYSA-N
MW305.32 g/mol
LogP1.41
Rot. Bonds4

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

4-[(4-cyanophenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 62981433) has the molecular formula C13H11N3O4S and a molecular weight of 305.32 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-cyanophenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
PubChem CID62981433
Molecular FormulaC13H11N3O4S
Molecular Weight305.32 g/mol
Exact Mass305.05
IUPAC Name4-[(4-cyanophenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCN(c1ccc(C#N)cc1)S(=O)(=O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C13H11N3O4S/c1-16(10-4-2-9(7-14)3-5-10)21(19,20)11-6-12(13(17)18)15-8-11/h2-6,8,15H,1H3,(H,17,18)
InChIKeyXPWXKMUTMSATJU-UHFFFAOYSA-N
XLogP1.41
TPSA114.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(dimethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 16780472
5-(hydrazinecarbonyl)-N-methyl-N-phenyl-1H-pyrrole-3-sulfonamide
CID 16779931
3-cyano-N-(4-cyanophenyl)-N-methylbenzenesulfonamide
CID 62982247
N-[4-[(4-cyanophenyl)-methylsulfamoyl]phenyl]acetamide
CID 121238654
3-bromo-4-chloro-N-(4-cyanophenyl)-N-methylbenzenesulfonamide
CID 106605814
4-bromo-N-(4-cyanophenyl)-3-fluoro-N-methylbenzenesulfonamide
CID 107650281
4-[bis(2-cyanoethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 43311208
4-cyano-N-(4-ethylphenyl)-N-methylbenzenesulfonamide
CID 62001878
3-amino-N-(4-cyanophenyl)-N,4-dimethylbenzenesulfonamide
CID 62982630
methyl 4-[(3,4-dimethylphenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylate
CID 20938588
4-[cycloheptyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 43613838
N-(4-cyanophenyl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 71904017

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(4-cyanophenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid (CID 62981433) is 4-[(4-cyanophenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(4-cyanophenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(4-cyanophenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid is CN(c1ccc(C#N)cc1)S(=O)(=O)c1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-[(4-cyanophenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is XPWXKMUTMSATJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4S/c1-16(10-4-2-9(7-14)3-5-10)21(19,20)11-6-12(13(17)18)15-8-11/h2-6,8,15H,1H3,(H,17,18).
What are the key properties of 4-[(4-cyanophenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
4-[(4-cyanophenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 305.32 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 62981433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).