1-N-(3,4-dimethylphenyl)-3-methylsulfonylbenzene-1,2-diamine

C15H18N2O2S — CID 82003242

IUPAC1-N-(3,4-dimethylphenyl)-3-methylsulfonylbenzene-1,2-diamine
SMILESCc1ccc(Nc2cccc(S(C)(=O)=O)c2N)cc1C
InChIInChI=1S/C15H18N2O2S/c1-10-7-8-12(9-11(10)2)17-13-5-4-6-14(15(13)16)20(3,18)19/h4-9,17H,16H2,1-3H3
InChIKeyZSIPTDGXPDVMPK-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.03
Rot. Bonds3

About 1-N-(3,4-dimethylphenyl)-3-methylsulfonylbenzene-1,2-diamine

1-N-(3,4-dimethylphenyl)-3-methylsulfonylbenzene-1,2-diamine (PubChem CID 82003242) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 1-N-(3,4-dimethylphenyl)-3-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(3,4-dimethylphenyl)-3-methylsulfonylbenzene-1,2-diamine
PubChem CID82003242
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name1-N-(3,4-dimethylphenyl)-3-methylsulfonylbenzene-1,2-diamine
SMILESCc1ccc(Nc2cccc(S(C)(=O)=O)c2N)cc1C
InChIInChI=1S/C15H18N2O2S/c1-10-7-8-12(9-11(10)2)17-13-5-4-6-14(15(13)16)20(3,18)19/h4-9,17H,16H2,1-3H3
InChIKeyZSIPTDGXPDVMPK-UHFFFAOYSA-N
XLogP3.03
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.03
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-(3,5-difluorophenyl)-3-methylsulfonylbenzene-1,2-diamine
CID 82002659
1-N-(3-methylsulfanylphenyl)-3-methylsulfonylbenzene-1,2-diamine
CID 82003729
2-amino-3-(3-chloro-4-methylanilino)benzenesulfonamide
CID 115992284
5-amino-3-(3,4-dimethylanilino)-2-methylbenzenesulfonamide
CID 79899530
2-amino-3-(3-bromo-4-methoxyanilino)benzenesulfonamide
CID 115992812
2-amino-3-(2,3-dimethylanilino)benzenesulfonamide
CID 115992330
2-amino-N,N-dimethyl-3-(4-methylanilino)benzenesulfonamide
CID 107115709
2-amino-3-(4-iodoanilino)-N,N-dimethylbenzenesulfonamide
CID 107115669
2-amino-3-(3-chloro-4-fluoroanilino)benzenesulfonamide
CID 115992341
2-amino-3-(3-fluoroanilino)-N,N-dimethylbenzenesulfonamide
CID 107115678
2-(2-amino-3-methylsulfonylanilino)ethylurea
CID 83117083
3-methylsulfonyl-1-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine
CID 82002582

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,4-dimethylphenyl)-3-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-(3,4-dimethylphenyl)-3-methylsulfonylbenzene-1,2-diamine (CID 82003242) is 1-N-(3,4-dimethylphenyl)-3-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(3,4-dimethylphenyl)-3-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(3,4-dimethylphenyl)-3-methylsulfonylbenzene-1,2-diamine is Cc1ccc(Nc2cccc(S(C)(=O)=O)c2N)cc1C.
What is the InChIKey of 1-N-(3,4-dimethylphenyl)-3-methylsulfonylbenzene-1,2-diamine?
The InChIKey is ZSIPTDGXPDVMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-10-7-8-12(9-11(10)2)17-13-5-4-6-14(15(13)16)20(3,18)19/h4-9,17H,16H2,1-3H3.
What are the key properties of 1-N-(3,4-dimethylphenyl)-3-methylsulfonylbenzene-1,2-diamine?
1-N-(3,4-dimethylphenyl)-3-methylsulfonylbenzene-1,2-diamine has a molecular weight of 290.39 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,4-dimethylphenyl)-3-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 82003242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).