5-bromo-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide

C14H15BrN2O3S — CID 59807934

IUPAC5-bromo-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(C)c1Br
InChIInChI=1S/C14H15BrN2O3S/c1-9-12(8-17(2)13(9)15)14(18)16-10-4-6-11(7-5-10)21(3,19)20/h4-8H,1-3H3,(H,16,18)
InChIKeyXGYXLAKKICGDMI-UHFFFAOYSA-N
MW371.26 g/mol
LogP2.75
Rot. Bonds3

About 5-bromo-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide

5-bromo-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (PubChem CID 59807934) has the molecular formula C14H15BrN2O3S and a molecular weight of 371.26 g/mol. Its IUPAC name is 5-bromo-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-bromo-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
PubChem CID59807934
Molecular FormulaC14H15BrN2O3S
Molecular Weight371.26 g/mol
Exact Mass370.00
IUPAC Name5-bromo-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(C)c1Br
InChIInChI=1S/C14H15BrN2O3S/c1-9-12(8-17(2)13(9)15)14(18)16-10-4-6-11(7-5-10)21(3,19)20/h4-8H,1-3H3,(H,16,18)
InChIKeyXGYXLAKKICGDMI-UHFFFAOYSA-N
XLogP2.75
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-methyl-N-(4-methylsulfonylphenyl)benzamide
CID 81003356
5-(2,6-dimethylphenyl)-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 59808198
5-[3,5-bis(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 87236285
4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide
CID 67377491
1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-(2-propan-2-yloxyphenyl)pyrrole-3-carboxamide
CID 59807932
5-[2-(benzylcarbamoyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 142762448
4-hydroxy-2-methyl-N-(4-methylsulfonylphenyl)benzamide
CID 107671551
2-amino-4-bromo-N-(4-methylsulfonylphenyl)benzamide
CID 79704047
2-chloro-N-(4-methylphenyl)-5-methylsulfonylbenzamide
CID 7899858
2-hydroxy-3-methyl-N-(4-methylsulfonylphenyl)benzamide
CID 29268979
2-bromo-N-(4-methylsulfonylphenyl)pyridine-4-carboxamide
CID 103756372
2-bromo-6-fluoro-N-(4-methylsulfonylphenyl)benzamide
CID 115678157

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 5-bromo-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (CID 59807934) is 5-bromo-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-bromo-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 5-bromo-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(C)c1Br.
What is the InChIKey of 5-bromo-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The InChIKey is XGYXLAKKICGDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3S/c1-9-12(8-17(2)13(9)15)14(18)16-10-4-6-11(7-5-10)21(3,19)20/h4-8H,1-3H3,(H,16,18).
What are the key properties of 5-bromo-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
5-bromo-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide has a molecular weight of 371.26 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 59807934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).