5-[2-(benzylcarbamoyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide

C28H27N3O4S — CID 142762448

IUPAC5-[2-(benzylcarbamoyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(C)c1-c1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C28H27N3O4S/c1-19-25(28(33)30-21-13-15-22(16-14-21)36(3,34)35)18-31(2)26(19)23-11-7-8-12-24(23)27(32)29-17-20-9-5-4-6-10-20/h4-16,18H,17H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyYCHZCBJVYMBVHY-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.59
Rot. Bonds7

About 5-[2-(benzylcarbamoyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide

5-[2-(benzylcarbamoyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (PubChem CID 142762448) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is 5-[2-(benzylcarbamoyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(benzylcarbamoyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
PubChem CID142762448
Molecular FormulaC28H27N3O4S
Molecular Weight501.61 g/mol
Exact Mass501.17
IUPAC Name5-[2-(benzylcarbamoyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(C)c1-c1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C28H27N3O4S/c1-19-25(28(33)30-21-13-15-22(16-14-21)36(3,34)35)18-31(2)26(19)23-11-7-8-12-24(23)27(32)29-17-20-9-5-4-6-10-20/h4-16,18H,17H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyYCHZCBJVYMBVHY-UHFFFAOYSA-N
XLogP4.59
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-(2-propan-2-yloxyphenyl)pyrrole-3-carboxamide
CID 59807932
5-(2,6-dimethylphenyl)-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 59808198
N-(4-methylsulfonylphenyl)-2-phenylbenzamide
CID 47005035
5-bromo-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 59807934
5-[3,5-bis(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 87236285
4-methyl-N-(4-methylsulfonylphenyl)-1-(2-phenylmethoxyethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 174214288
N-[(4-methylsulfonylphenyl)methyl]-2-(2-phenylethyl)benzamide
CID 60553593
1-(4-hydroxybutyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58538835
5-(2-methoxyphenyl)-4-methyl-N-(4-methylsulfonylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-3-carboxamide
CID 59808179
N-benzyl-2-(4-methylsulfonylphenyl)acetamide
CID 110771278
2-hydroxy-3-methyl-N-(4-methylsulfonylphenyl)benzamide
CID 29268979
2-[(2-bromobenzoyl)amino]-N-[(4-methylsulfonylphenyl)methyl]benzamide
CID 60553703

Frequently Asked Questions

What is the IUPAC name of 5-[2-(benzylcarbamoyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 5-[2-(benzylcarbamoyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (CID 142762448) is 5-[2-(benzylcarbamoyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-(benzylcarbamoyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 5-[2-(benzylcarbamoyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(C)c1-c1ccccc1C(=O)NCc1ccccc1.
What is the InChIKey of 5-[2-(benzylcarbamoyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The InChIKey is YCHZCBJVYMBVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-19-25(28(33)30-21-13-15-22(16-14-21)36(3,34)35)18-31(2)26(19)23-11-7-8-12-24(23)27(32)29-17-20-9-5-4-6-10-20/h4-16,18H,17H2,1-3H3,(H,29,32)(H,30,33).
What are the key properties of 5-[2-(benzylcarbamoyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
5-[2-(benzylcarbamoyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide has a molecular weight of 501.61 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(benzylcarbamoyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 142762448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).