4-(5-chlorothiophen-2-yl)-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-3-carboxamide

C17H15ClN2O3S2 — CID 131962937

IUPAC4-(5-chlorothiophen-2-yl)-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-3-carboxamide
SMILESCS(=O)(=O)Cc1cccc(NC(=O)c2c[nH]cc2-c2ccc(Cl)s2)c1
InChIInChI=1S/C17H15ClN2O3S2/c1-25(22,23)10-11-3-2-4-12(7-11)20-17(21)14-9-19-8-13(14)15-5-6-16(18)24-15/h2-9,19H,10H2,1H3,(H,20,21)
InChIKeyLBVJXRWDXAIJTA-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.19
Rot. Bonds5

About 4-(5-chlorothiophen-2-yl)-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-3-carboxamide

4-(5-chlorothiophen-2-yl)-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-3-carboxamide (PubChem CID 131962937) has the molecular formula C17H15ClN2O3S2 and a molecular weight of 394.91 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-3-carboxamide
PubChem CID131962937
Molecular FormulaC17H15ClN2O3S2
Molecular Weight394.91 g/mol
Exact Mass394.02
IUPAC Name4-(5-chlorothiophen-2-yl)-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-3-carboxamide
SMILESCS(=O)(=O)Cc1cccc(NC(=O)c2c[nH]cc2-c2ccc(Cl)s2)c1
InChIInChI=1S/C17H15ClN2O3S2/c1-25(22,23)10-11-3-2-4-12(7-11)20-17(21)14-9-19-8-13(14)15-5-6-16(18)24-15/h2-9,19H,10H2,1H3,(H,20,21)
InChIKeyLBVJXRWDXAIJTA-UHFFFAOYSA-N
XLogP4.19
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 51128969
2-(N-methylanilino)-N-[3-(methylsulfonylmethyl)phenyl]benzamide
CID 86872640
3-(methylsulfonylmethyl)-N-prop-1-en-2-ylaniline
CID 163663288
5-chloro-N-(3-ethylphenyl)-2-(methanesulfonamido)benzamide
CID 60606334
2,5-dichloro-N-[3-(hydroxymethyl)phenyl]thiophene-3-carboxamide
CID 103605214
5-chloro-3-methyl-N-[3-(methylsulfonylmethyl)phenyl]-1-phenylpyrazole-4-carboxamide
CID 60605483
N-[3-(methylsulfonylmethyl)phenyl]hydroxylamine;hydrate
CID 160690063
6-methyl-N-[3-(methylsulfonylmethyl)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 71685691
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(methylsulfonylmethyl)phenyl]acetamide;hydrochloride
CID 119756851
1-ethyl-N-[3-(methylsulfonylmethyl)phenyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 71935421
N-[3-(methylsulfonylmethyl)phenyl]-4-pentoxybenzamide
CID 60605378
N-(3,5-dimethylphenyl)-3-(methylsulfonylmethyl)benzamide
CID 7668726

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-3-carboxamide (CID 131962937) is 4-(5-chlorothiophen-2-yl)-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-3-carboxamide is CS(=O)(=O)Cc1cccc(NC(=O)c2c[nH]cc2-c2ccc(Cl)s2)c1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-3-carboxamide?
The InChIKey is LBVJXRWDXAIJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S2/c1-25(22,23)10-11-3-2-4-12(7-11)20-17(21)14-9-19-8-13(14)15-5-6-16(18)24-15/h2-9,19H,10H2,1H3,(H,20,21).
What are the key properties of 4-(5-chlorothiophen-2-yl)-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-3-carboxamide?
4-(5-chlorothiophen-2-yl)-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 394.91 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-N-[3-(methylsulfonylmethyl)phenyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 131962937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).