1-N-methyl-4-methylsulfonylbenzene-1,2-diamine

C8H12N2O2S — CID 20551254

IUPAC1-N-methyl-4-methylsulfonylbenzene-1,2-diamine
SMILESCNc1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C8H12N2O2S/c1-10-8-4-3-6(5-7(8)9)13(2,11)12/h3-5,10H,9H2,1-2H3
InChIKeyWTWORNJUTFFPHU-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.71
Rot. Bonds2

About 1-N-methyl-4-methylsulfonylbenzene-1,2-diamine

1-N-methyl-4-methylsulfonylbenzene-1,2-diamine (PubChem CID 20551254) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 1-N-methyl-4-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-methyl-4-methylsulfonylbenzene-1,2-diamine
PubChem CID20551254
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name1-N-methyl-4-methylsulfonylbenzene-1,2-diamine
SMILESCNc1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C8H12N2O2S/c1-10-8-4-3-6(5-7(8)9)13(2,11)12/h3-5,10H,9H2,1-2H3
InChIKeyWTWORNJUTFFPHU-UHFFFAOYSA-N
XLogP0.71
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-4-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-methyl-4-methylsulfonylbenzene-1,2-diamine (CID 20551254) is 1-N-methyl-4-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-methyl-4-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-methyl-4-methylsulfonylbenzene-1,2-diamine is CNc1ccc(S(C)(=O)=O)cc1N.
What is the InChIKey of 1-N-methyl-4-methylsulfonylbenzene-1,2-diamine?
The InChIKey is WTWORNJUTFFPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-10-8-4-3-6(5-7(8)9)13(2,11)12/h3-5,10H,9H2,1-2H3.
What are the key properties of 1-N-methyl-4-methylsulfonylbenzene-1,2-diamine?
1-N-methyl-4-methylsulfonylbenzene-1,2-diamine has a molecular weight of 200.26 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-4-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 20551254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).