2-N-cyclopropyl-3-methylsulfonylbenzene-1,2-diamine

C10H14N2O2S — CID 58459167

IUPAC2-N-cyclopropyl-3-methylsulfonylbenzene-1,2-diamine
SMILESCS(=O)(=O)c1cccc(N)c1NC1CC1
InChIInChI=1S/C10H14N2O2S/c1-15(13,14)9-4-2-3-8(11)10(9)12-7-5-6-7/h2-4,7,12H,5-6,11H2,1H3
InChIKeyZQDHAKYLZFSJNY-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.25
Rot. Bonds3

About 2-N-cyclopropyl-3-methylsulfonylbenzene-1,2-diamine

2-N-cyclopropyl-3-methylsulfonylbenzene-1,2-diamine (PubChem CID 58459167) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-N-cyclopropyl-3-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-cyclopropyl-3-methylsulfonylbenzene-1,2-diamine
PubChem CID58459167
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name2-N-cyclopropyl-3-methylsulfonylbenzene-1,2-diamine
SMILESCS(=O)(=O)c1cccc(N)c1NC1CC1
InChIInChI=1S/C10H14N2O2S/c1-15(13,14)9-4-2-3-8(11)10(9)12-7-5-6-7/h2-4,7,12H,5-6,11H2,1H3
InChIKeyZQDHAKYLZFSJNY-UHFFFAOYSA-N
XLogP1.25
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.25
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 2-N-cyclopropyl-3-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 2-N-cyclopropyl-3-methylsulfonylbenzene-1,2-diamine (CID 58459167) is 2-N-cyclopropyl-3-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-cyclopropyl-3-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 2-N-cyclopropyl-3-methylsulfonylbenzene-1,2-diamine is CS(=O)(=O)c1cccc(N)c1NC1CC1.
What is the InChIKey of 2-N-cyclopropyl-3-methylsulfonylbenzene-1,2-diamine?
The InChIKey is ZQDHAKYLZFSJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-15(13,14)9-4-2-3-8(11)10(9)12-7-5-6-7/h2-4,7,12H,5-6,11H2,1H3.
What are the key properties of 2-N-cyclopropyl-3-methylsulfonylbenzene-1,2-diamine?
2-N-cyclopropyl-3-methylsulfonylbenzene-1,2-diamine has a molecular weight of 226.30 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclopropyl-3-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 58459167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).