N-(2-bromo-4-methylphenyl)-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide

C13H16BrN3O2S — CID 106042562

IUPACN-(2-bromo-4-methylphenyl)-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide
SMILESCNCc1cc(S(=O)(=O)Nc2ccc(C)cc2Br)c[nH]1
InChIInChI=1S/C13H16BrN3O2S/c1-9-3-4-13(12(14)5-9)17-20(18,19)11-6-10(7-15-2)16-8-11/h3-6,8,15-17H,7H2,1-2H3
InChIKeyWJDSXLNVKDPCEE-UHFFFAOYSA-N
MW358.26 g/mol
LogP2.61
Rot. Bonds5

About N-(2-bromo-4-methylphenyl)-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide

N-(2-bromo-4-methylphenyl)-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide (PubChem CID 106042562) has the molecular formula C13H16BrN3O2S and a molecular weight of 358.26 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide
PubChem CID106042562
Molecular FormulaC13H16BrN3O2S
Molecular Weight358.26 g/mol
Exact Mass357.01
IUPAC NameN-(2-bromo-4-methylphenyl)-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide
SMILESCNCc1cc(S(=O)(=O)Nc2ccc(C)cc2Br)c[nH]1
InChIInChI=1S/C13H16BrN3O2S/c1-9-3-4-13(12(14)5-9)17-20(18,19)11-6-10(7-15-2)16-8-11/h3-6,8,15-17H,7H2,1-2H3
InChIKeyWJDSXLNVKDPCEE-UHFFFAOYSA-N
XLogP2.61
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bromo-4-methylphenyl)-4-fluorobenzenesulfonamide
CID 845073
N-(2-bromo-4-methylphenyl)-3,5-difluorobenzenesulfonamide
CID 26979452
N-(3,5-dichlorophenyl)-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide
CID 106058909
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide
CID 106082947
N-(4-methoxy-3-methylphenyl)-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide
CID 106053269
3-amino-N-(2-bromo-4-methylphenyl)-5-methylbenzenesulfonamide
CID 43256314
5-(methylaminomethyl)-N-(1,3,4-thiadiazol-2-yl)-1H-pyrrole-3-sulfonamide
CID 106081043
N-(2-bromophenyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106061147
N-(2,4-dimethylphenyl)-4-(methylaminomethyl)benzenesulfonamide
CID 28715386
4-[(2,5-dimethylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 16780372
N-(cyclobutylmethyl)-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide
CID 106024324
4-[(2,4-dimethylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 16780701

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide (CID 106042562) is N-(2-bromo-4-methylphenyl)-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide is CNCc1cc(S(=O)(=O)Nc2ccc(C)cc2Br)c[nH]1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide?
The InChIKey is WJDSXLNVKDPCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S/c1-9-3-4-13(12(14)5-9)17-20(18,19)11-6-10(7-15-2)16-8-11/h3-6,8,15-17H,7H2,1-2H3.
What are the key properties of N-(2-bromo-4-methylphenyl)-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide?
N-(2-bromo-4-methylphenyl)-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide has a molecular weight of 358.26 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide is sourced from PubChem (CID 106042562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).