1-(3-chlorophenyl)-4-ethylsulfonylbutan-1-amine

C12H18ClNO2S — CID 65095643

IUPAC1-(3-chlorophenyl)-4-ethylsulfonylbutan-1-amine
SMILESCCS(=O)(=O)CCCC(N)c1cccc(Cl)c1
InChIInChI=1S/C12H18ClNO2S/c1-2-17(15,16)8-4-7-12(14)10-5-3-6-11(13)9-10/h3,5-6,9,12H,2,4,7-8,14H2,1H3
InChIKeyKFUXIXBTUHTSMG-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.55
Rot. Bonds6

About 1-(3-chlorophenyl)-4-ethylsulfonylbutan-1-amine

1-(3-chlorophenyl)-4-ethylsulfonylbutan-1-amine (PubChem CID 65095643) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-ethylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-ethylsulfonylbutan-1-amine
PubChem CID65095643
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name1-(3-chlorophenyl)-4-ethylsulfonylbutan-1-amine
SMILESCCS(=O)(=O)CCCC(N)c1cccc(Cl)c1
InChIInChI=1S/C12H18ClNO2S/c1-2-17(15,16)8-4-7-12(14)10-5-3-6-11(13)9-10/h3,5-6,9,12H,2,4,7-8,14H2,1H3
InChIKeyKFUXIXBTUHTSMG-UHFFFAOYSA-N
XLogP2.55
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-chlorophenyl)-4-ethylsulfonylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-(3-chlorophenyl)hexan-1-amine;hydrochloride
CID 171219101
1-(3-chlorophenyl)decan-1-amine
CID 63412045
1-(3-chlorophenyl)undecan-1-amine
CID 63411961
4-ethylsulfonyl-1-(3-propoxyphenyl)butan-1-amine
CID 115865348
(1R)-1-(3-chlorophenyl)propane-1,3-diamine;hydrochloride
CID 171199565
(1S)-1-(3-chlorophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171219117
1-(4-ethylsulfanylphenyl)-4-ethylsulfonylbutan-1-amine
CID 106848542
1-(2,6-difluorophenyl)-4-ethylsulfonylbutan-1-amine
CID 79522023
(1S)-1-(3-chlorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171219105
1-(3-chlorophenyl)-4-methylpent-4-en-1-amine
CID 114474120
1-(6-bromonaphthalen-2-yl)-4-ethylsulfonylbutan-1-amine
CID 104986238
4-ethylsulfonyl-1-pyrimidin-5-ylbutan-1-amine
CID 102923473

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-ethylsulfonylbutan-1-amine?
The IUPAC name of 1-(3-chlorophenyl)-4-ethylsulfonylbutan-1-amine (CID 65095643) is 1-(3-chlorophenyl)-4-ethylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(3-chlorophenyl)-4-ethylsulfonylbutan-1-amine?
The canonical SMILES for 1-(3-chlorophenyl)-4-ethylsulfonylbutan-1-amine is CCS(=O)(=O)CCCC(N)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-4-ethylsulfonylbutan-1-amine?
The InChIKey is KFUXIXBTUHTSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-2-17(15,16)8-4-7-12(14)10-5-3-6-11(13)9-10/h3,5-6,9,12H,2,4,7-8,14H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-4-ethylsulfonylbutan-1-amine?
1-(3-chlorophenyl)-4-ethylsulfonylbutan-1-amine has a molecular weight of 275.80 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-ethylsulfonylbutan-1-amine is sourced from PubChem (CID 65095643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).