2-N-(3-methylsulfonylpropyl)benzene-1,2-diamine

C10H16N2O2S — CID 18334911

IUPAC2-N-(3-methylsulfonylpropyl)benzene-1,2-diamine
SMILESCS(=O)(=O)CCCNc1ccccc1N
InChIInChI=1S/C10H16N2O2S/c1-15(13,14)8-4-7-12-10-6-3-2-5-9(10)11/h2-3,5-6,12H,4,7-8,11H2,1H3
InChIKeyXAQYVKYXNLYENN-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.12
Rot. Bonds5

About 2-N-(3-methylsulfonylpropyl)benzene-1,2-diamine

2-N-(3-methylsulfonylpropyl)benzene-1,2-diamine (PubChem CID 18334911) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-N-(3-methylsulfonylpropyl)benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-methylsulfonylpropyl)benzene-1,2-diamine
PubChem CID18334911
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name2-N-(3-methylsulfonylpropyl)benzene-1,2-diamine
SMILESCS(=O)(=O)CCCNc1ccccc1N
InChIInChI=1S/C10H16N2O2S/c1-15(13,14)8-4-7-12-10-6-3-2-5-9(10)11/h2-3,5-6,12H,4,7-8,11H2,1H3
InChIKeyXAQYVKYXNLYENN-UHFFFAOYSA-N
XLogP1.12
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methylsulfonylpropyl)benzene-1,2-diamine?
The IUPAC name of 2-N-(3-methylsulfonylpropyl)benzene-1,2-diamine (CID 18334911) is 2-N-(3-methylsulfonylpropyl)benzene-1,2-diamine.
What is the SMILES notation for 2-N-(3-methylsulfonylpropyl)benzene-1,2-diamine?
The canonical SMILES for 2-N-(3-methylsulfonylpropyl)benzene-1,2-diamine is CS(=O)(=O)CCCNc1ccccc1N.
What is the InChIKey of 2-N-(3-methylsulfonylpropyl)benzene-1,2-diamine?
The InChIKey is XAQYVKYXNLYENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-15(13,14)8-4-7-12-10-6-3-2-5-9(10)11/h2-3,5-6,12H,4,7-8,11H2,1H3.
What are the key properties of 2-N-(3-methylsulfonylpropyl)benzene-1,2-diamine?
2-N-(3-methylsulfonylpropyl)benzene-1,2-diamine has a molecular weight of 228.32 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methylsulfonylpropyl)benzene-1,2-diamine is sourced from PubChem (CID 18334911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).