2-(2,4-difluorophenyl)sulfanyl-5-methylsulfonylaniline

C13H11F2NO2S2 — CID 43448248

IUPAC2-(2,4-difluorophenyl)sulfanyl-5-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(Sc2ccc(F)cc2F)c(N)c1
InChIInChI=1S/C13H11F2NO2S2/c1-20(17,18)9-3-5-13(11(16)7-9)19-12-4-2-8(14)6-10(12)15/h2-7H,16H2,1H3
InChIKeyWYJGYKLQLBSFEB-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.10
Rot. Bonds3

About 2-(2,4-difluorophenyl)sulfanyl-5-methylsulfonylaniline

2-(2,4-difluorophenyl)sulfanyl-5-methylsulfonylaniline (PubChem CID 43448248) has the molecular formula C13H11F2NO2S2 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)sulfanyl-5-methylsulfonylaniline.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)sulfanyl-5-methylsulfonylaniline
PubChem CID43448248
Molecular FormulaC13H11F2NO2S2
Molecular Weight315.37 g/mol
Exact Mass315.02
IUPAC Name2-(2,4-difluorophenyl)sulfanyl-5-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(Sc2ccc(F)cc2F)c(N)c1
InChIInChI=1S/C13H11F2NO2S2/c1-20(17,18)9-3-5-13(11(16)7-9)19-12-4-2-8(14)6-10(12)15/h2-7H,16H2,1H3
InChIKeyWYJGYKLQLBSFEB-UHFFFAOYSA-N
XLogP3.10
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(2,4-difluorophenyl)sulfanyl-N-methylbenzenesulfonamide
CID 43449360
5-chloro-2-(2,4-difluorophenyl)sulfanylaniline
CID 43345451
5-bromo-2-(2,4-difluorophenyl)sulfanylaniline
CID 43345448
2-(4-bromophenyl)sulfanyl-5-methylsulfonylaniline
CID 43448247
methyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate
CID 61307929
2-(2,4-difluorophenyl)sulfanyl-5-fluoro-4-methoxyaniline
CID 55217046
2-(3-methylphenyl)sulfanyl-5-methylsulfonylaniline
CID 61244889
2-(4-fluorophenyl)-5-methylsulfonylaniline
CID 175686631
3-(2-amino-4-methylsulfonylphenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55129605
4-bromo-2-(2,4-difluorophenyl)sulfanylaniline
CID 65342766
[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenyl] acetate
CID 91074267
5-methylsulfonyl-2-pentylsulfanylaniline
CID 107747722

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-5-methylsulfonylaniline?
The IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-5-methylsulfonylaniline (CID 43448248) is 2-(2,4-difluorophenyl)sulfanyl-5-methylsulfonylaniline.
What is the SMILES notation for 2-(2,4-difluorophenyl)sulfanyl-5-methylsulfonylaniline?
The canonical SMILES for 2-(2,4-difluorophenyl)sulfanyl-5-methylsulfonylaniline is CS(=O)(=O)c1ccc(Sc2ccc(F)cc2F)c(N)c1.
What is the InChIKey of 2-(2,4-difluorophenyl)sulfanyl-5-methylsulfonylaniline?
The InChIKey is WYJGYKLQLBSFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO2S2/c1-20(17,18)9-3-5-13(11(16)7-9)19-12-4-2-8(14)6-10(12)15/h2-7H,16H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)sulfanyl-5-methylsulfonylaniline?
2-(2,4-difluorophenyl)sulfanyl-5-methylsulfonylaniline has a molecular weight of 315.37 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)sulfanyl-5-methylsulfonylaniline is sourced from PubChem (CID 43448248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).