4-methylsulfonylbenzene-1,3-diamine

C7H10N2O2S — CID 67023137

IUPAC4-methylsulfonylbenzene-1,3-diamine
SMILESCS(=O)(=O)c1ccc(N)cc1N
InChIInChI=1S/C7H10N2O2S/c1-12(10,11)7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3
InChIKeySJQSEUYLFLQZQY-UHFFFAOYSA-N
MW186.24 g/mol
LogP0.25
Rot. Bonds1

About 4-methylsulfonylbenzene-1,3-diamine

4-methylsulfonylbenzene-1,3-diamine (PubChem CID 67023137) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is 4-methylsulfonylbenzene-1,3-diamine.

Molecular Properties

Compound Name4-methylsulfonylbenzene-1,3-diamine
PubChem CID67023137
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Name4-methylsulfonylbenzene-1,3-diamine
SMILESCS(=O)(=O)c1ccc(N)cc1N
InChIInChI=1S/C7H10N2O2S/c1-12(10,11)7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3
InChIKeySJQSEUYLFLQZQY-UHFFFAOYSA-N
XLogP0.25
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-methylsulfonylaniline
CID 22567345
2,4-diaminobenzenesulfonyl fluoride
CID 21409472
5-bromo-2-methylsulfonylaniline;ethane
CID 145185380
sodium 2,4-diaminobenzenesulfonate
CID 23678866
aluminum tris(2,4-diaminobenzenesulfonate)
CID 175222789
4,6-bis(methylsulfonyl)benzene-1,3-diamine
CID 177497967
3-amino-4-methylsulfonylbenzenesulfonyl fluoride
CID 44725262
(5-amino-2-methylsulfonylphenyl)methanol
CID 22316624
(3-amino-4-methylsulfonylphenyl)boronic acid
CID 119086618
(1R)-1-(3-amino-4-methylsulfonylphenyl)ethanol
CID 124908033
3-amino-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 67169234
1-N,1-N-diethyl-4-methylsulfonylbenzene-1,3-diamine
CID 56831943

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonylbenzene-1,3-diamine?
The IUPAC name of 4-methylsulfonylbenzene-1,3-diamine (CID 67023137) is 4-methylsulfonylbenzene-1,3-diamine.
What is the SMILES notation for 4-methylsulfonylbenzene-1,3-diamine?
The canonical SMILES for 4-methylsulfonylbenzene-1,3-diamine is CS(=O)(=O)c1ccc(N)cc1N.
What is the InChIKey of 4-methylsulfonylbenzene-1,3-diamine?
The InChIKey is SJQSEUYLFLQZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S/c1-12(10,11)7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3.
What are the key properties of 4-methylsulfonylbenzene-1,3-diamine?
4-methylsulfonylbenzene-1,3-diamine has a molecular weight of 186.24 g/mol, XLogP of 0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonylbenzene-1,3-diamine is sourced from PubChem (CID 67023137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).