3-amino-4-(2,4-difluorophenyl)sulfanyl-N-methylbenzenesulfonamide

C13H12F2N2O2S2 — CID 43449360

IUPAC3-amino-4-(2,4-difluorophenyl)sulfanyl-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Sc2ccc(F)cc2F)c(N)c1
InChIInChI=1S/C13H12F2N2O2S2/c1-17-21(18,19)9-3-5-13(11(16)7-9)20-12-4-2-8(14)6-10(12)15/h2-7,17H,16H2,1H3
InChIKeyOFZKCGRMMCUMOW-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.61
Rot. Bonds4

About 3-amino-4-(2,4-difluorophenyl)sulfanyl-N-methylbenzenesulfonamide

3-amino-4-(2,4-difluorophenyl)sulfanyl-N-methylbenzenesulfonamide (PubChem CID 43449360) has the molecular formula C13H12F2N2O2S2 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-amino-4-(2,4-difluorophenyl)sulfanyl-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-(2,4-difluorophenyl)sulfanyl-N-methylbenzenesulfonamide
PubChem CID43449360
Molecular FormulaC13H12F2N2O2S2
Molecular Weight330.38 g/mol
Exact Mass330.03
IUPAC Name3-amino-4-(2,4-difluorophenyl)sulfanyl-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Sc2ccc(F)cc2F)c(N)c1
InChIInChI=1S/C13H12F2N2O2S2/c1-17-21(18,19)9-3-5-13(11(16)7-9)20-12-4-2-8(14)6-10(12)15/h2-7,17H,16H2,1H3
InChIKeyOFZKCGRMMCUMOW-UHFFFAOYSA-N
XLogP2.61
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-difluorophenyl)sulfanyl-5-methylsulfonylaniline
CID 43448248
3-amino-4-(2,4-difluoroanilino)-N-methylbenzenesulfonamide
CID 43449192
5-chloro-2-(2,4-difluorophenyl)sulfanylaniline
CID 43345451
3-amino-4-(2,5-difluoroanilino)-N-methylbenzenesulfonamide
CID 43449169
methyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate
CID 61307929
5-bromo-2-(2,4-difluorophenyl)sulfanylaniline
CID 43345448
3-amino-N-methyl-4-pyrazin-2-ylsulfanylbenzenesulfonamide
CID 63380836
3-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylbenzenesulfonamide
CID 62409165
3-amino-N-methyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide
CID 135952294
2-(2,4-difluorophenyl)sulfanyl-5-fluoro-4-methoxyaniline
CID 55217046
3-amino-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 67169234
3-(2,4-difluorophenyl)sulfanyl-N'-methylsulfonylbenzenesulfonohydrazide
CID 139809238

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,4-difluorophenyl)sulfanyl-N-methylbenzenesulfonamide?
The IUPAC name of 3-amino-4-(2,4-difluorophenyl)sulfanyl-N-methylbenzenesulfonamide (CID 43449360) is 3-amino-4-(2,4-difluorophenyl)sulfanyl-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-(2,4-difluorophenyl)sulfanyl-N-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-(2,4-difluorophenyl)sulfanyl-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(Sc2ccc(F)cc2F)c(N)c1.
What is the InChIKey of 3-amino-4-(2,4-difluorophenyl)sulfanyl-N-methylbenzenesulfonamide?
The InChIKey is OFZKCGRMMCUMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2S2/c1-17-21(18,19)9-3-5-13(11(16)7-9)20-12-4-2-8(14)6-10(12)15/h2-7,17H,16H2,1H3.
What are the key properties of 3-amino-4-(2,4-difluorophenyl)sulfanyl-N-methylbenzenesulfonamide?
3-amino-4-(2,4-difluorophenyl)sulfanyl-N-methylbenzenesulfonamide has a molecular weight of 330.38 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,4-difluorophenyl)sulfanyl-N-methylbenzenesulfonamide is sourced from PubChem (CID 43449360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).