1-N-(3-methylsulfanylphenyl)-3-methylsulfonylbenzene-1,2-diamine

C14H16N2O2S2 — CID 82003729

IUPAC1-N-(3-methylsulfanylphenyl)-3-methylsulfonylbenzene-1,2-diamine
SMILESCSc1cccc(Nc2cccc(S(C)(=O)=O)c2N)c1
InChIInChI=1S/C14H16N2O2S2/c1-19-11-6-3-5-10(9-11)16-12-7-4-8-13(14(12)15)20(2,17)18/h3-9,16H,15H2,1-2H3
InChIKeyCBJLVSJKADOGPI-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.14
Rot. Bonds4

About 1-N-(3-methylsulfanylphenyl)-3-methylsulfonylbenzene-1,2-diamine

1-N-(3-methylsulfanylphenyl)-3-methylsulfonylbenzene-1,2-diamine (PubChem CID 82003729) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-N-(3-methylsulfanylphenyl)-3-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(3-methylsulfanylphenyl)-3-methylsulfonylbenzene-1,2-diamine
PubChem CID82003729
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Name1-N-(3-methylsulfanylphenyl)-3-methylsulfonylbenzene-1,2-diamine
SMILESCSc1cccc(Nc2cccc(S(C)(=O)=O)c2N)c1
InChIInChI=1S/C14H16N2O2S2/c1-19-11-6-3-5-10(9-11)16-12-7-4-8-13(14(12)15)20(2,17)18/h3-9,16H,15H2,1-2H3
InChIKeyCBJLVSJKADOGPI-UHFFFAOYSA-N
XLogP3.14
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N-(3,5-difluorophenyl)-3-methylsulfonylbenzene-1,2-diamine
CID 82002659
1-N-(3,4-dimethylphenyl)-3-methylsulfonylbenzene-1,2-diamine
CID 82003242
3-amino-2-methyl-N-(3-methylsulfanylphenyl)benzenesulfonamide
CID 28550882
3-hydrazinyl-N-(3-methylsulfanylphenyl)-2-nitroaniline
CID 80930417
2-(3-methylsulfanylanilino)pyridine-3-sulfonamide
CID 53151377
N-(3-methylsulfanylphenyl)-2-(2-methylsulfonylphenyl)acetamide
CID 110439326
6-N-(3-methylsulfanylphenyl)quinoline-5,6-diamine
CID 43809585
1-N-[(1-methylcyclopropyl)methyl]-3-methylsulfonylbenzene-1,2-diamine
CID 114099168
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18084982
4-amino-N-ethyl-3-(3-methylsulfanylanilino)benzamide
CID 63360686
2-methyl-N-(3-methylsulfanylphenyl)-3-sulfamoylbenzamide
CID 75431966
3-methylsulfanyl-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64630917

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-methylsulfanylphenyl)-3-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-(3-methylsulfanylphenyl)-3-methylsulfonylbenzene-1,2-diamine (CID 82003729) is 1-N-(3-methylsulfanylphenyl)-3-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(3-methylsulfanylphenyl)-3-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(3-methylsulfanylphenyl)-3-methylsulfonylbenzene-1,2-diamine is CSc1cccc(Nc2cccc(S(C)(=O)=O)c2N)c1.
What is the InChIKey of 1-N-(3-methylsulfanylphenyl)-3-methylsulfonylbenzene-1,2-diamine?
The InChIKey is CBJLVSJKADOGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c1-19-11-6-3-5-10(9-11)16-12-7-4-8-13(14(12)15)20(2,17)18/h3-9,16H,15H2,1-2H3.
What are the key properties of 1-N-(3-methylsulfanylphenyl)-3-methylsulfonylbenzene-1,2-diamine?
1-N-(3-methylsulfanylphenyl)-3-methylsulfonylbenzene-1,2-diamine has a molecular weight of 308.43 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-methylsulfanylphenyl)-3-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 82003729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).