N-[4-acetyl-3-(4-fluorophenyl)-5-methyl-1H-pyrrol-2-yl]-N-benzylmethanesulfonamide

C21H21FN2O3S — CID 132916832

IUPACN-[4-acetyl-3-(4-fluorophenyl)-5-methyl-1H-pyrrol-2-yl]-N-benzylmethanesulfonamide
SMILESCC(=O)c1c(C)[nH]c(N(Cc2ccccc2)S(C)(=O)=O)c1-c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O3S/c1-14-19(15(2)25)20(17-9-11-18(22)12-10-17)21(23-14)24(28(3,26)27)13-16-7-5-4-6-8-16/h4-12,23H,13H2,1-3H3
InChIKeyYEGGXSAZQDPZAQ-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.30
Rot. Bonds6

About N-[4-acetyl-3-(4-fluorophenyl)-5-methyl-1H-pyrrol-2-yl]-N-benzylmethanesulfonamide

N-[4-acetyl-3-(4-fluorophenyl)-5-methyl-1H-pyrrol-2-yl]-N-benzylmethanesulfonamide (PubChem CID 132916832) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[4-acetyl-3-(4-fluorophenyl)-5-methyl-1H-pyrrol-2-yl]-N-benzylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-acetyl-3-(4-fluorophenyl)-5-methyl-1H-pyrrol-2-yl]-N-benzylmethanesulfonamide
PubChem CID132916832
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC NameN-[4-acetyl-3-(4-fluorophenyl)-5-methyl-1H-pyrrol-2-yl]-N-benzylmethanesulfonamide
SMILESCC(=O)c1c(C)[nH]c(N(Cc2ccccc2)S(C)(=O)=O)c1-c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O3S/c1-14-19(15(2)25)20(17-9-11-18(22)12-10-17)21(23-14)24(28(3,26)27)13-16-7-5-4-6-8-16/h4-12,23H,13H2,1-3H3
InChIKeyYEGGXSAZQDPZAQ-UHFFFAOYSA-N
XLogP4.30
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-phenyl-2-pyrrolidin-1-yl-1H-pyrrol-3-yl)ethanone
CID 880528
1-(2-amino-5-benzoyl-4-(2,6-difluorophenyl)-1H-pyrrol-3-yl)-2,2-dimethylpropan-1-one
CID 53301725
1-(2-amino-5-benzoyl-4-(4-fluorophenyl)-1H-pyrrol-3-yl)-2,2-dimethylpropan-1-one
CID 53301746
N-(3-acetyl-5-phenyl-1H-pyrrol-2-yl)benzamide
CID 2834001
N-[7-[2-(4-fluorophenyl)-2-oxoacetyl]-3-phenyl-1H-indol-2-yl]-N-methylmethanesulfonamide
CID 134848694
N-[7-[2-(3-fluorophenyl)-2-oxoacetyl]-3-phenyl-1H-indol-2-yl]-N-methylmethanesulfonamide
CID 134848696
2-Amino-5-(4-fluorophenyl)-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137275791
4-(4-fluorophenyl)-2-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]-1H-pyrrole-3-carboxamide
CID 178346304
6-benzyl-3-(3-fluorophenyl)-2,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 14615877
6-benzyl-3-(4-fluorophenyl)-2,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 14615878
(4-fluorophenyl)-[1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-4-yl]methanone
CID 19844766
5-{2-[(E)-2-(4-Fluoro-phenyl)-vinyl]-pyridin-4-yl}-2-(4-methanesulfonyl-piperazin-1-yl)-1H-pyrrole-3-carboxylic acid amide
CID 24962645

Frequently Asked Questions

What is the IUPAC name of N-[4-acetyl-3-(4-fluorophenyl)-5-methyl-1H-pyrrol-2-yl]-N-benzylmethanesulfonamide?
The IUPAC name of N-[4-acetyl-3-(4-fluorophenyl)-5-methyl-1H-pyrrol-2-yl]-N-benzylmethanesulfonamide (CID 132916832) is N-[4-acetyl-3-(4-fluorophenyl)-5-methyl-1H-pyrrol-2-yl]-N-benzylmethanesulfonamide.
What is the SMILES notation for N-[4-acetyl-3-(4-fluorophenyl)-5-methyl-1H-pyrrol-2-yl]-N-benzylmethanesulfonamide?
The canonical SMILES for N-[4-acetyl-3-(4-fluorophenyl)-5-methyl-1H-pyrrol-2-yl]-N-benzylmethanesulfonamide is CC(=O)c1c(C)[nH]c(N(Cc2ccccc2)S(C)(=O)=O)c1-c1ccc(F)cc1.
What is the InChIKey of N-[4-acetyl-3-(4-fluorophenyl)-5-methyl-1H-pyrrol-2-yl]-N-benzylmethanesulfonamide?
The InChIKey is YEGGXSAZQDPZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-14-19(15(2)25)20(17-9-11-18(22)12-10-17)21(23-14)24(28(3,26)27)13-16-7-5-4-6-8-16/h4-12,23H,13H2,1-3H3.
What are the key properties of N-[4-acetyl-3-(4-fluorophenyl)-5-methyl-1H-pyrrol-2-yl]-N-benzylmethanesulfonamide?
N-[4-acetyl-3-(4-fluorophenyl)-5-methyl-1H-pyrrol-2-yl]-N-benzylmethanesulfonamide has a molecular weight of 400.48 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-acetyl-3-(4-fluorophenyl)-5-methyl-1H-pyrrol-2-yl]-N-benzylmethanesulfonamide is sourced from PubChem (CID 132916832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).