1-(2-chloro-4-methylsulfonylphenyl)ethane-1,2-diamine

C9H13ClN2O2S — CID 170894899

IUPAC1-(2-chloro-4-methylsulfonylphenyl)ethane-1,2-diamine
SMILESCS(=O)(=O)c1ccc(C(N)CN)c(Cl)c1
InChIInChI=1S/C9H13ClN2O2S/c1-15(13,14)6-2-3-7(8(10)4-6)9(12)5-11/h2-4,9H,5,11-12H2,1H3
InChIKeyHXDHMCDFFQUXFQ-UHFFFAOYSA-N
MW248.73 g/mol
LogP0.70
Rot. Bonds3

About 1-(2-chloro-4-methylsulfonylphenyl)ethane-1,2-diamine

1-(2-chloro-4-methylsulfonylphenyl)ethane-1,2-diamine (PubChem CID 170894899) has the molecular formula C9H13ClN2O2S and a molecular weight of 248.73 g/mol. Its IUPAC name is 1-(2-chloro-4-methylsulfonylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(2-chloro-4-methylsulfonylphenyl)ethane-1,2-diamine
PubChem CID170894899
Molecular FormulaC9H13ClN2O2S
Molecular Weight248.73 g/mol
Exact Mass248.04
IUPAC Name1-(2-chloro-4-methylsulfonylphenyl)ethane-1,2-diamine
SMILESCS(=O)(=O)c1ccc(C(N)CN)c(Cl)c1
InChIInChI=1S/C9H13ClN2O2S/c1-15(13,14)6-2-3-7(8(10)4-6)9(12)5-11/h2-4,9H,5,11-12H2,1H3
InChIKeyHXDHMCDFFQUXFQ-UHFFFAOYSA-N
XLogP0.70
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chloro-4-fluorophenyl)ethane-1,2-diamine
CID 55270283
[3-chloro-4-[(1R)-1,2-diaminoethyl]phenyl] acetate
CID 66518178
3-amino-2-[2,4-bis(methylsulfonyl)phenyl]propan-1-ol
CID 55161344
1-(2-methyl-4-methylsulfonylphenyl)ethanamine
CID 117304474
1-(2-chloro-4-fluorophenyl)-3-methylsulfonylpropan-1-amine
CID 62944368
3-chloro-6-[(1S)-1,2-diaminoethyl]-2-methylphenol
CID 66517046
4-amino-4-(2-hydroxy-4-methylsulfonylphenyl)butanoic acid
CID 117435620
2-bromo-1,3-dichloro-5-methylsulfonylbenzene
CID 53416560
3-amino-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid
CID 117396460
3-amino-1-(2-fluoro-4-methylsulfonylphenyl)propan-1-ol
CID 84803337
4-amino-N-(2-chloro-5-methylsulfonylphenyl)-3-methylbutanamide
CID 81076001
2-(aminomethyl)-N-(2-chloro-5-methylsulfonylphenyl)butanamide
CID 65225878

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylsulfonylphenyl)ethane-1,2-diamine?
The IUPAC name of 1-(2-chloro-4-methylsulfonylphenyl)ethane-1,2-diamine (CID 170894899) is 1-(2-chloro-4-methylsulfonylphenyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(2-chloro-4-methylsulfonylphenyl)ethane-1,2-diamine?
The canonical SMILES for 1-(2-chloro-4-methylsulfonylphenyl)ethane-1,2-diamine is CS(=O)(=O)c1ccc(C(N)CN)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylsulfonylphenyl)ethane-1,2-diamine?
The InChIKey is HXDHMCDFFQUXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2S/c1-15(13,14)6-2-3-7(8(10)4-6)9(12)5-11/h2-4,9H,5,11-12H2,1H3.
What are the key properties of 1-(2-chloro-4-methylsulfonylphenyl)ethane-1,2-diamine?
1-(2-chloro-4-methylsulfonylphenyl)ethane-1,2-diamine has a molecular weight of 248.73 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylsulfonylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 170894899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).