4-iodo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine

C10H15IN2O2S — CID 79849719

IUPAC4-iodo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine
SMILESCN(CCS(C)(=O)=O)c1ccc(I)cc1N
InChIInChI=1S/C10H15IN2O2S/c1-13(5-6-16(2,14)15)10-4-3-8(11)7-9(10)12/h3-4,7H,5-6,12H2,1-2H3
InChIKeyKPWWHODTFJNESC-UHFFFAOYSA-N
MW354.21 g/mol
LogP1.35
Rot. Bonds4

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

4-iodo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine (PubChem CID 79849719) has the molecular formula C10H15IN2O2S and a molecular weight of 354.21 g/mol. Its IUPAC name is 4-iodo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-iodo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine
PubChem CID79849719
Molecular FormulaC10H15IN2O2S
Molecular Weight354.21 g/mol
Exact Mass353.99
IUPAC Name4-iodo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine
SMILESCN(CCS(C)(=O)=O)c1ccc(I)cc1N
InChIInChI=1S/C10H15IN2O2S/c1-13(5-6-16(2,14)15)10-4-3-8(11)7-9(10)12/h3-4,7H,5-6,12H2,1-2H3
InChIKeyKPWWHODTFJNESC-UHFFFAOYSA-N
XLogP1.35
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-iodo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine?
The IUPAC name of 4-iodo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine (CID 79849719) is 4-iodo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-iodo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine?
The canonical SMILES for 4-iodo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine is CN(CCS(C)(=O)=O)c1ccc(I)cc1N.
What is the InChIKey of 4-iodo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine?
The InChIKey is KPWWHODTFJNESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IN2O2S/c1-13(5-6-16(2,14)15)10-4-3-8(11)7-9(10)12/h3-4,7H,5-6,12H2,1-2H3.
What are the key properties of 4-iodo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine?
4-iodo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine has a molecular weight of 354.21 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine is sourced from PubChem (CID 79849719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).