4-bromo-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-2-carboxamide

C13H13BrN2O3S — CID 51128969

IUPAC4-bromo-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-2-carboxamide
SMILESCS(=O)(=O)Cc1cccc(NC(=O)c2cc(Br)c[nH]2)c1
InChIInChI=1S/C13H13BrN2O3S/c1-20(18,19)8-9-3-2-4-11(5-9)16-13(17)12-6-10(14)7-15-12/h2-7,15H,8H2,1H3,(H,16,17)
InChIKeyCGWZEBSXWJUTEJ-UHFFFAOYSA-N
MW357.23 g/mol
LogP2.57
Rot. Bonds4

About 4-bromo-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-2-carboxamide

4-bromo-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-2-carboxamide (PubChem CID 51128969) has the molecular formula C13H13BrN2O3S and a molecular weight of 357.23 g/mol. Its IUPAC name is 4-bromo-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-2-carboxamide
PubChem CID51128969
Molecular FormulaC13H13BrN2O3S
Molecular Weight357.23 g/mol
Exact Mass355.98
IUPAC Name4-bromo-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-2-carboxamide
SMILESCS(=O)(=O)Cc1cccc(NC(=O)c2cc(Br)c[nH]2)c1
InChIInChI=1S/C13H13BrN2O3S/c1-20(18,19)8-9-3-2-4-11(5-9)16-13(17)12-6-10(14)7-15-12/h2-7,15H,8H2,1H3,(H,16,17)
InChIKeyCGWZEBSXWJUTEJ-UHFFFAOYSA-N
XLogP2.57
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[3-(ethylaminomethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 43601282
4-bromo-N-[3-(2-methoxyethoxymethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 60933897
tert-butyl N-[[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 55850427
N-[3-(methylsulfonylmethyl)phenyl]hydroxylamine;hydrate
CID 160690063
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4-bromo-N-pyridin-4-yl-1H-pyrrole-2-carboxamide
CID 18109255
4-bromo-N-(2,6-diethylphenyl)-1H-pyrrole-2-carboxamide
CID 43410595
2-[4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]acetic acid
CID 28741876
N-(4-bromo-3-methylphenyl)-3-(methylsulfonylmethyl)benzamide
CID 27667538
4-bromo-N-(3-iodo-4-methylphenyl)-1H-pyrrole-2-carboxamide
CID 60667388
N-(3,5-dimethylphenyl)-3-(methylsulfonylmethyl)benzamide
CID 7668726
4-bromo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyrrole-2-carboxamide
CID 18098119

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-2-carboxamide (CID 51128969) is 4-bromo-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-2-carboxamide is CS(=O)(=O)Cc1cccc(NC(=O)c2cc(Br)c[nH]2)c1.
What is the InChIKey of 4-bromo-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-2-carboxamide?
The InChIKey is CGWZEBSXWJUTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3S/c1-20(18,19)8-9-3-2-4-11(5-9)16-13(17)12-6-10(14)7-15-12/h2-7,15H,8H2,1H3,(H,16,17).
What are the key properties of 4-bromo-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-2-carboxamide?
4-bromo-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 357.23 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 51128969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).