2-chloro-5-methylsulfonylbenzene-1,3-diamine

C7H9ClN2O2S — CID 130155054

IUPAC2-chloro-5-methylsulfonylbenzene-1,3-diamine
SMILESCS(=O)(=O)c1cc(N)c(Cl)c(N)c1
InChIInChI=1S/C7H9ClN2O2S/c1-13(11,12)4-2-5(9)7(8)6(10)3-4/h2-3H,9-10H2,1H3
InChIKeyJNXAMXUKLJUHJF-UHFFFAOYSA-N
MW220.68 g/mol
LogP0.91
Rot. Bonds1

About 2-chloro-5-methylsulfonylbenzene-1,3-diamine

2-chloro-5-methylsulfonylbenzene-1,3-diamine (PubChem CID 130155054) has the molecular formula C7H9ClN2O2S and a molecular weight of 220.68 g/mol. Its IUPAC name is 2-chloro-5-methylsulfonylbenzene-1,3-diamine.

Molecular Properties

Compound Name2-chloro-5-methylsulfonylbenzene-1,3-diamine
PubChem CID130155054
Molecular FormulaC7H9ClN2O2S
Molecular Weight220.68 g/mol
Exact Mass220.01
IUPAC Name2-chloro-5-methylsulfonylbenzene-1,3-diamine
SMILESCS(=O)(=O)c1cc(N)c(Cl)c(N)c1
InChIInChI=1S/C7H9ClN2O2S/c1-13(11,12)4-2-5(9)7(8)6(10)3-4/h2-3H,9-10H2,1H3
InChIKeyJNXAMXUKLJUHJF-UHFFFAOYSA-N
XLogP0.91
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.68
LogP ≤ 50.91
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-chloro-5-methylsulfonylbenzene-1,3-diamine?
The IUPAC name of 2-chloro-5-methylsulfonylbenzene-1,3-diamine (CID 130155054) is 2-chloro-5-methylsulfonylbenzene-1,3-diamine.
What is the SMILES notation for 2-chloro-5-methylsulfonylbenzene-1,3-diamine?
The canonical SMILES for 2-chloro-5-methylsulfonylbenzene-1,3-diamine is CS(=O)(=O)c1cc(N)c(Cl)c(N)c1.
What is the InChIKey of 2-chloro-5-methylsulfonylbenzene-1,3-diamine?
The InChIKey is JNXAMXUKLJUHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O2S/c1-13(11,12)4-2-5(9)7(8)6(10)3-4/h2-3H,9-10H2,1H3.
What are the key properties of 2-chloro-5-methylsulfonylbenzene-1,3-diamine?
2-chloro-5-methylsulfonylbenzene-1,3-diamine has a molecular weight of 220.68 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylsulfonylbenzene-1,3-diamine is sourced from PubChem (CID 130155054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).