1-N-(3,5-difluorophenyl)-3-methylsulfonylbenzene-1,2-diamine

C13H12F2N2O2S — CID 82002659

IUPAC1-N-(3,5-difluorophenyl)-3-methylsulfonylbenzene-1,2-diamine
SMILESCS(=O)(=O)c1cccc(Nc2cc(F)cc(F)c2)c1N
InChIInChI=1S/C13H12F2N2O2S/c1-20(18,19)12-4-2-3-11(13(12)16)17-10-6-8(14)5-9(15)7-10/h2-7,17H,16H2,1H3
InChIKeyGMNKKAWKYIWRQI-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.69
Rot. Bonds3

About 1-N-(3,5-difluorophenyl)-3-methylsulfonylbenzene-1,2-diamine

1-N-(3,5-difluorophenyl)-3-methylsulfonylbenzene-1,2-diamine (PubChem CID 82002659) has the molecular formula C13H12F2N2O2S and a molecular weight of 298.31 g/mol. Its IUPAC name is 1-N-(3,5-difluorophenyl)-3-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(3,5-difluorophenyl)-3-methylsulfonylbenzene-1,2-diamine
PubChem CID82002659
Molecular FormulaC13H12F2N2O2S
Molecular Weight298.31 g/mol
Exact Mass298.06
IUPAC Name1-N-(3,5-difluorophenyl)-3-methylsulfonylbenzene-1,2-diamine
SMILESCS(=O)(=O)c1cccc(Nc2cc(F)cc(F)c2)c1N
InChIInChI=1S/C13H12F2N2O2S/c1-20(18,19)12-4-2-3-11(13(12)16)17-10-6-8(14)5-9(15)7-10/h2-7,17H,16H2,1H3
InChIKeyGMNKKAWKYIWRQI-UHFFFAOYSA-N
XLogP2.69
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.69
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

1-N-(3-methylsulfanylphenyl)-3-methylsulfonylbenzene-1,2-diamine
CID 82003729
1-N-(3,4-dimethylphenyl)-3-methylsulfonylbenzene-1,2-diamine
CID 82003242
2-amino-3-(3-fluoroanilino)-N,N-dimethylbenzenesulfonamide
CID 107115678
3-N-(3-fluoro-5-methylphenyl)-2-methylbenzene-1,3-diamine
CID 79048706
2-amino-3-(3-chloro-4-fluoroanilino)benzenesulfonamide
CID 115992341
2-amino-3-(2,5-difluoroanilino)benzenesulfonamide
CID 115992299
3-methylsulfonyl-1-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine
CID 82002582
1-N-[(1-methylcyclopropyl)methyl]-3-methylsulfonylbenzene-1,2-diamine
CID 114099168
3-methylsulfonyl-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine
CID 106426460
2-amino-3-(4-fluoro-2-iodoanilino)benzenesulfonamide
CID 115992857
1-N-(1-methylcyclopentyl)-3-methylsulfonylbenzene-1,2-diamine
CID 82002397
3-methylsulfonyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine
CID 106394075

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,5-difluorophenyl)-3-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-(3,5-difluorophenyl)-3-methylsulfonylbenzene-1,2-diamine (CID 82002659) is 1-N-(3,5-difluorophenyl)-3-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(3,5-difluorophenyl)-3-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(3,5-difluorophenyl)-3-methylsulfonylbenzene-1,2-diamine is CS(=O)(=O)c1cccc(Nc2cc(F)cc(F)c2)c1N.
What is the InChIKey of 1-N-(3,5-difluorophenyl)-3-methylsulfonylbenzene-1,2-diamine?
The InChIKey is GMNKKAWKYIWRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2S/c1-20(18,19)12-4-2-3-11(13(12)16)17-10-6-8(14)5-9(15)7-10/h2-7,17H,16H2,1H3.
What are the key properties of 1-N-(3,5-difluorophenyl)-3-methylsulfonylbenzene-1,2-diamine?
1-N-(3,5-difluorophenyl)-3-methylsulfonylbenzene-1,2-diamine has a molecular weight of 298.31 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,5-difluorophenyl)-3-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 82002659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).