1-N-methyl-4-(methylsulfonylmethyl)benzene-1,2-diamine

C9H14N2O2S — CID 160506958

IUPAC1-N-methyl-4-(methylsulfonylmethyl)benzene-1,2-diamine
SMILESCNc1ccc(CS(C)(=O)=O)cc1N
InChIInChI=1S/C9H14N2O2S/c1-11-9-4-3-7(5-8(9)10)6-14(2,12)13/h3-5,11H,6,10H2,1-2H3
InChIKeyPTUGVGFXWCGSEG-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.86
Rot. Bonds3

About 1-N-methyl-4-(methylsulfonylmethyl)benzene-1,2-diamine

1-N-methyl-4-(methylsulfonylmethyl)benzene-1,2-diamine (PubChem CID 160506958) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 1-N-methyl-4-(methylsulfonylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-methyl-4-(methylsulfonylmethyl)benzene-1,2-diamine
PubChem CID160506958
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name1-N-methyl-4-(methylsulfonylmethyl)benzene-1,2-diamine
SMILESCNc1ccc(CS(C)(=O)=O)cc1N
InChIInChI=1S/C9H14N2O2S/c1-11-9-4-3-7(5-8(9)10)6-14(2,12)13/h3-5,11H,6,10H2,1-2H3
InChIKeyPTUGVGFXWCGSEG-UHFFFAOYSA-N
XLogP0.86
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.86
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-(methylsulfonylmethyl)benzene-1,2-diamine?
The IUPAC name of 1-N-methyl-4-(methylsulfonylmethyl)benzene-1,2-diamine (CID 160506958) is 1-N-methyl-4-(methylsulfonylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-methyl-4-(methylsulfonylmethyl)benzene-1,2-diamine?
The canonical SMILES for 1-N-methyl-4-(methylsulfonylmethyl)benzene-1,2-diamine is CNc1ccc(CS(C)(=O)=O)cc1N.
What is the InChIKey of 1-N-methyl-4-(methylsulfonylmethyl)benzene-1,2-diamine?
The InChIKey is PTUGVGFXWCGSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-11-9-4-3-7(5-8(9)10)6-14(2,12)13/h3-5,11H,6,10H2,1-2H3.
What are the key properties of 1-N-methyl-4-(methylsulfonylmethyl)benzene-1,2-diamine?
1-N-methyl-4-(methylsulfonylmethyl)benzene-1,2-diamine has a molecular weight of 214.29 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-4-(methylsulfonylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 160506958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).