4-bromo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrole-2-carboxamide

C15H17BrN2O3S — CID 55551487

IUPAC4-bromo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrole-2-carboxamide
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C15H17BrN2O3S/c1-10(11-4-6-13(7-5-11)22(3,20)21)18(2)15(19)14-8-12(16)9-17-14/h4-10,17H,1-3H3
InChIKeyWSQFKQVGWZFDQI-UHFFFAOYSA-N
MW385.28 g/mol
LogP3.01
Rot. Bonds4

About 4-bromo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrole-2-carboxamide

4-bromo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 55551487) has the molecular formula C15H17BrN2O3S and a molecular weight of 385.28 g/mol. Its IUPAC name is 4-bromo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrole-2-carboxamide
PubChem CID55551487
Molecular FormulaC15H17BrN2O3S
Molecular Weight385.28 g/mol
Exact Mass384.01
IUPAC Name4-bromo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrole-2-carboxamide
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C15H17BrN2O3S/c1-10(11-4-6-13(7-5-11)22(3,20)21)18(2)15(19)14-8-12(16)9-17-14/h4-10,17H,1-3H3
InChIKeyWSQFKQVGWZFDQI-UHFFFAOYSA-N
XLogP3.01
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 56811278
N-methyl-4-methylsulfonyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 42945819
5-bromo-2-hydroxy-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 112813602
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 75870184
N,6-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-1H-indole-2-carboxamide
CID 134063137
N-[1-(4-chlorophenyl)ethyl]-N-methyl-4-methylsulfonylbenzamide
CID 47023702
3-bromo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-1H-indole-2-carboxamide
CID 55911974
2,4-difluoro-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 75870193
N,2-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]furan-3-carboxamide
CID 56684324
N,6-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 95976164
4-(aminomethyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 119279454
2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzamide
CID 55974409

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrole-2-carboxamide (CID 55551487) is 4-bromo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrole-2-carboxamide is CC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)c1cc(Br)c[nH]1.
What is the InChIKey of 4-bromo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is WSQFKQVGWZFDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3S/c1-10(11-4-6-13(7-5-11)22(3,20)21)18(2)15(19)14-8-12(16)9-17-14/h4-10,17H,1-3H3.
What are the key properties of 4-bromo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrole-2-carboxamide?
4-bromo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 385.28 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 55551487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).