4-[(4-benzoyl-3,5-difluoro-1-methylpyrrol-2-yl)methyl]benzenesulfonamide

C19H16F2N2O3S — CID 67574282

IUPAC4-[(4-benzoyl-3,5-difluoro-1-methylpyrrol-2-yl)methyl]benzenesulfonamide
SMILESCn1c(F)c(C(=O)c2ccccc2)c(F)c1Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H16F2N2O3S/c1-23-15(11-12-7-9-14(10-8-12)27(22,25)26)17(20)16(19(23)21)18(24)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,22,25,26)
InChIKeyLJZDTEFTTOIVLD-UHFFFAOYSA-N
MW390.41 g/mol
LogP2.77
Rot. Bonds5

About 4-[(4-benzoyl-3,5-difluoro-1-methylpyrrol-2-yl)methyl]benzenesulfonamide

4-[(4-benzoyl-3,5-difluoro-1-methylpyrrol-2-yl)methyl]benzenesulfonamide (PubChem CID 67574282) has the molecular formula C19H16F2N2O3S and a molecular weight of 390.41 g/mol. Its IUPAC name is 4-[(4-benzoyl-3,5-difluoro-1-methylpyrrol-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4-benzoyl-3,5-difluoro-1-methylpyrrol-2-yl)methyl]benzenesulfonamide
PubChem CID67574282
Molecular FormulaC19H16F2N2O3S
Molecular Weight390.41 g/mol
Exact Mass390.08
IUPAC Name4-[(4-benzoyl-3,5-difluoro-1-methylpyrrol-2-yl)methyl]benzenesulfonamide
SMILESCn1c(F)c(C(=O)c2ccccc2)c(F)c1Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H16F2N2O3S/c1-23-15(11-12-7-9-14(10-8-12)27(22,25)26)17(20)16(19(23)21)18(24)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,22,25,26)
InChIKeyLJZDTEFTTOIVLD-UHFFFAOYSA-N
XLogP2.77
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide
CID 2111176
2,2,2-Trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone
CID 5100138
1-(4-Fluorophenyl)-4-formyl-5-methyl-2-(4-methylsulfonylphenyl)pyrrole
CID 10832170
1-(Benzenesulfonyl)-3-phenylindole-4,5-dione
CID 132251303
1-(4-Fluorophenyl)sulfonyl-3-phenylindole-4,5-dione
CID 137659568
2,5-dimethyl-1-(4-methylphenyl)-N-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
CID 2318095
1-(3-Fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde
CID 71714061
1-(3,4-Difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde
CID 71714062
4-[2-Methyl-5-(4-methylphenyl)-3-propanoylpyrrol-1-yl]benzenesulfonamide
CID 162655208
4-[3-(4-fluorophenyl)-5-propanoyl-1H-pyrrol-2-yl]benzenesulfonamide
CID 162665230
1-(3-Fluorophenyl)sulfonyl-3-phenylindole-4,5-dione
CID 132251245
1-(Benzenesulfonyl)-3-[4-(dimethylamino)phenyl]indole-4,5-dione
CID 132251374

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzoyl-3,5-difluoro-1-methylpyrrol-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-[(4-benzoyl-3,5-difluoro-1-methylpyrrol-2-yl)methyl]benzenesulfonamide (CID 67574282) is 4-[(4-benzoyl-3,5-difluoro-1-methylpyrrol-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-[(4-benzoyl-3,5-difluoro-1-methylpyrrol-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-[(4-benzoyl-3,5-difluoro-1-methylpyrrol-2-yl)methyl]benzenesulfonamide is Cn1c(F)c(C(=O)c2ccccc2)c(F)c1Cc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[(4-benzoyl-3,5-difluoro-1-methylpyrrol-2-yl)methyl]benzenesulfonamide?
The InChIKey is LJZDTEFTTOIVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O3S/c1-23-15(11-12-7-9-14(10-8-12)27(22,25)26)17(20)16(19(23)21)18(24)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,22,25,26).
What are the key properties of 4-[(4-benzoyl-3,5-difluoro-1-methylpyrrol-2-yl)methyl]benzenesulfonamide?
4-[(4-benzoyl-3,5-difluoro-1-methylpyrrol-2-yl)methyl]benzenesulfonamide has a molecular weight of 390.41 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzoyl-3,5-difluoro-1-methylpyrrol-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 67574282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).