4-acetyl-2-[(2,4-difluorophenyl)sulfonylmethyl]-1-(sulfinoamino)benzene

C15H13F2NO5S2 — CID 57298834

IUPAC4-acetyl-2-[(2,4-difluorophenyl)sulfonylmethyl]-1-(sulfinoamino)benzene
SMILESCC(=O)c1ccc(NS(=O)O)c(CS(=O)(=O)c2ccc(F)cc2F)c1
InChIInChI=1S/C15H13F2NO5S2/c1-9(19)10-2-4-14(18-24(20)21)11(6-10)8-25(22,23)15-5-3-12(16)7-13(15)17/h2-7,18H,8H2,1H3,(H,20,21)
InChIKeyFWXOVWHDGJRWSX-UHFFFAOYSA-N
MW389.40 g/mol
LogP2.69
Rot. Bonds6

About 4-acetyl-2-[(2,4-difluorophenyl)sulfonylmethyl]-1-(sulfinoamino)benzene

4-acetyl-2-[(2,4-difluorophenyl)sulfonylmethyl]-1-(sulfinoamino)benzene (PubChem CID 57298834) has the molecular formula C15H13F2NO5S2 and a molecular weight of 389.40 g/mol. Its IUPAC name is 4-acetyl-2-[(2,4-difluorophenyl)sulfonylmethyl]-1-(sulfinoamino)benzene.

Molecular Properties

Compound Name4-acetyl-2-[(2,4-difluorophenyl)sulfonylmethyl]-1-(sulfinoamino)benzene
PubChem CID57298834
Molecular FormulaC15H13F2NO5S2
Molecular Weight389.40 g/mol
Exact Mass389.02
IUPAC Name4-acetyl-2-[(2,4-difluorophenyl)sulfonylmethyl]-1-(sulfinoamino)benzene
SMILESCC(=O)c1ccc(NS(=O)O)c(CS(=O)(=O)c2ccc(F)cc2F)c1
InChIInChI=1S/C15H13F2NO5S2/c1-9(19)10-2-4-14(18-24(20)21)11(6-10)8-25(22,23)15-5-3-12(16)7-13(15)17/h2-7,18H,8H2,1H3,(H,20,21)
InChIKeyFWXOVWHDGJRWSX-UHFFFAOYSA-N
XLogP2.69
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 4-acetyl-2-[(2,4-difluorophenyl)sulfonylmethyl]-1-(sulfinoamino)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[(4-fluorophenyl)sulfonylmethyl]-4-hydroxyphenyl]ethanone
CID 106584649
2-[[5-acetyl-2-(sulfinoamino)phenyl]methoxy]-1,3-dichlorobenzene
CID 57250068
2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfonylmethyl)-1-(sulfinoamino)benzene
CID 57245263
N-(3-acetylphenyl)-2,4-difluorobenzenesulfonamide
CID 3836234
1-[3-[(3-fluorophenyl)sulfonylmethyl]-4-hydroxyphenyl]ethanone
CID 106584672
1-[4-(2,4-difluoroanilino)phenyl]ethanone
CID 82536666
4-acetyl-2-[(2-methylsulfonylphenoxy)methyl]-1-(sulfinatoamino)benzene
CID 57067608
2,4-difluoro-N-[2-(hydroxymethyl)-4-methylphenyl]benzenesulfonamide
CID 3828753
N-[5-acetyl-2-(2,4-difluorophenyl)sulfanylphenyl]methanesulfonamide
CID 10066899
N-[2-(2,4-difluorophenyl)sulfonylethyl]-2-methylpropan-2-amine
CID 64646246
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 2656227
N-(2,4-difluorophenyl)-4-(methylsulfonylmethyl)benzamide
CID 9095339

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[(2,4-difluorophenyl)sulfonylmethyl]-1-(sulfinoamino)benzene?
The IUPAC name of 4-acetyl-2-[(2,4-difluorophenyl)sulfonylmethyl]-1-(sulfinoamino)benzene (CID 57298834) is 4-acetyl-2-[(2,4-difluorophenyl)sulfonylmethyl]-1-(sulfinoamino)benzene.
What is the SMILES notation for 4-acetyl-2-[(2,4-difluorophenyl)sulfonylmethyl]-1-(sulfinoamino)benzene?
The canonical SMILES for 4-acetyl-2-[(2,4-difluorophenyl)sulfonylmethyl]-1-(sulfinoamino)benzene is CC(=O)c1ccc(NS(=O)O)c(CS(=O)(=O)c2ccc(F)cc2F)c1.
What is the InChIKey of 4-acetyl-2-[(2,4-difluorophenyl)sulfonylmethyl]-1-(sulfinoamino)benzene?
The InChIKey is FWXOVWHDGJRWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO5S2/c1-9(19)10-2-4-14(18-24(20)21)11(6-10)8-25(22,23)15-5-3-12(16)7-13(15)17/h2-7,18H,8H2,1H3,(H,20,21).
What are the key properties of 4-acetyl-2-[(2,4-difluorophenyl)sulfonylmethyl]-1-(sulfinoamino)benzene?
4-acetyl-2-[(2,4-difluorophenyl)sulfonylmethyl]-1-(sulfinoamino)benzene has a molecular weight of 389.40 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[(2,4-difluorophenyl)sulfonylmethyl]-1-(sulfinoamino)benzene is sourced from PubChem (CID 57298834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).