2-(2-chlorophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine

C13H20ClNO2S — CID 79449274

IUPAC2-(2-chlorophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
SMILESCCNCC(CCS(C)(=O)=O)c1ccccc1Cl
InChIInChI=1S/C13H20ClNO2S/c1-3-15-10-11(8-9-18(2,16)17)12-6-4-5-7-13(12)14/h4-7,11,15H,3,8-10H2,1-2H3
InChIKeyJTADGOMJFFVZGU-UHFFFAOYSA-N
MW289.83 g/mol
LogP2.47
Rot. Bonds7

About 2-(2-chlorophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine

2-(2-chlorophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine (PubChem CID 79449274) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
PubChem CID79449274
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC Name2-(2-chlorophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
SMILESCCNCC(CCS(C)(=O)=O)c1ccccc1Cl
InChIInChI=1S/C13H20ClNO2S/c1-3-15-10-11(8-9-18(2,16)17)12-6-4-5-7-13(12)14/h4-7,11,15H,3,8-10H2,1-2H3
InChIKeyJTADGOMJFFVZGU-UHFFFAOYSA-N
XLogP2.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-2-(2-fluorophenyl)-4-methylsulfonylbutan-1-amine
CID 79439132
2-(2-chlorophenyl)-N-(2-methylpropyl)-5-methylsulfonylpentan-1-amine
CID 79436256
2-(2-chlorophenyl)-4-methylsulfonylbutan-1-ol
CID 79449397
2-(2-chlorophenyl)-5-ethylsulfonyl-N-propylpentan-1-amine
CID 79436264
2-(2-chlorophenyl)-N-ethyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine
CID 112591597
2-(2-chlorophenyl)-3-(3,5-dimethylphenyl)-N-ethylpropan-1-amine
CID 79436038
N-[2-(2-chlorophenyl)-4-ethylsulfonylbutyl]cyclopropanamine
CID 79449139
2-(3-bromophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 79443653
N-ethyl-5-ethylsulfonyl-2-(2-methylphenyl)pentan-1-amine
CID 79421716
2-(2-chlorophenyl)-3-(2,4-dichlorophenyl)-N-ethylpropan-1-amine
CID 79436036
2-(2-chlorophenyl)-N-ethyl-3-phenylmethoxypropan-1-amine
CID 102940598
2-(2-chlorophenyl)-N-ethyl-3-(3-methoxyphenyl)propan-1-amine
CID 79436045

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine?
The IUPAC name of 2-(2-chlorophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine (CID 79449274) is 2-(2-chlorophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 2-(2-chlorophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 2-(2-chlorophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine is CCNCC(CCS(C)(=O)=O)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine?
The InChIKey is JTADGOMJFFVZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-3-15-10-11(8-9-18(2,16)17)12-6-4-5-7-13(12)14/h4-7,11,15H,3,8-10H2,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine?
2-(2-chlorophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine has a molecular weight of 289.83 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 79449274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).