[4-(2-chloroethylsulfonyl)phenyl]methanamine

C9H12ClNO2S — CID 19105459

IUPAC[4-(2-chloroethylsulfonyl)phenyl]methanamine
SMILESNCc1ccc(S(=O)(=O)CCCl)cc1
InChIInChI=1S/C9H12ClNO2S/c10-5-6-14(12,13)9-3-1-8(7-11)2-4-9/h1-4H,5-7,11H2
InChIKeyLUACACHHXPAQIW-UHFFFAOYSA-N
MW233.72 g/mol
LogP1.16
Rot. Bonds4

About [4-(2-chloroethylsulfonyl)phenyl]methanamine

[4-(2-chloroethylsulfonyl)phenyl]methanamine (PubChem CID 19105459) has the molecular formula C9H12ClNO2S and a molecular weight of 233.72 g/mol. Its IUPAC name is [4-(2-chloroethylsulfonyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-(2-chloroethylsulfonyl)phenyl]methanamine
PubChem CID19105459
Molecular FormulaC9H12ClNO2S
Molecular Weight233.72 g/mol
Exact Mass233.03
IUPAC Name[4-(2-chloroethylsulfonyl)phenyl]methanamine
SMILESNCc1ccc(S(=O)(=O)CCCl)cc1
InChIInChI=1S/C9H12ClNO2S/c10-5-6-14(12,13)9-3-1-8(7-11)2-4-9/h1-4H,5-7,11H2
InChIKeyLUACACHHXPAQIW-UHFFFAOYSA-N
XLogP1.16
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-propylsulfonylphenyl)methanamine
CID 57438061
[4-(3-fluoropropylsulfonyl)phenyl]methanamine
CID 84694587
1-(2-chloroethylsulfonyl)-4-iodobenzene
CID 54064657
3-[4-(aminomethyl)phenyl]sulfonyl-N-[3-[4-(aminomethyl)phenyl]sulfonylpropyl]-N-methylpropan-1-amine
CID 70313018
2-[3-(2-chloroethylsulfonyl)phenyl]ethanamine
CID 19105498
[4-[2-(2,2-difluoroethoxy)ethylsulfonyl]phenyl]methanamine
CID 82004941
[4-(2-pentylsulfanylethylsulfonyl)phenyl]methanamine
CID 107752221
4-(aminomethyl)-N-(4-ethylsulfonylphenyl)-N-methylaniline
CID 62971157
1-(3-chloropropylsulfonyl)-4-propylbenzene
CID 93189173
[4-[(4-methoxyphenyl)sulfonylmethyl]phenyl]methanamine
CID 64697987
[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]phenyl]methanamine
CID 104967051
1-(3-chloropropylsulfonyl)-4-(2-methylpropyl)benzene
CID 93189797

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethylsulfonyl)phenyl]methanamine?
The IUPAC name of [4-(2-chloroethylsulfonyl)phenyl]methanamine (CID 19105459) is [4-(2-chloroethylsulfonyl)phenyl]methanamine.
What is the SMILES notation for [4-(2-chloroethylsulfonyl)phenyl]methanamine?
The canonical SMILES for [4-(2-chloroethylsulfonyl)phenyl]methanamine is NCc1ccc(S(=O)(=O)CCCl)cc1.
What is the InChIKey of [4-(2-chloroethylsulfonyl)phenyl]methanamine?
The InChIKey is LUACACHHXPAQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO2S/c10-5-6-14(12,13)9-3-1-8(7-11)2-4-9/h1-4H,5-7,11H2.
What are the key properties of [4-(2-chloroethylsulfonyl)phenyl]methanamine?
[4-(2-chloroethylsulfonyl)phenyl]methanamine has a molecular weight of 233.72 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroethylsulfonyl)phenyl]methanamine is sourced from PubChem (CID 19105459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).