1-(3-chlorophenyl)-4-methylsulfonylbutan-2-amine

C11H16ClNO2S — CID 62606260

IUPAC1-(3-chlorophenyl)-4-methylsulfonylbutan-2-amine
SMILESCS(=O)(=O)CCC(N)Cc1cccc(Cl)c1
InChIInChI=1S/C11H16ClNO2S/c1-16(14,15)6-5-11(13)8-9-3-2-4-10(12)7-9/h2-4,7,11H,5-6,8,13H2,1H3
InChIKeyYFFGWAZEPHEMTM-UHFFFAOYSA-N
MW261.77 g/mol
LogP1.64
Rot. Bonds5

About 1-(3-chlorophenyl)-4-methylsulfonylbutan-2-amine

1-(3-chlorophenyl)-4-methylsulfonylbutan-2-amine (PubChem CID 62606260) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-methylsulfonylbutan-2-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-methylsulfonylbutan-2-amine
PubChem CID62606260
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC Name1-(3-chlorophenyl)-4-methylsulfonylbutan-2-amine
SMILESCS(=O)(=O)CCC(N)Cc1cccc(Cl)c1
InChIInChI=1S/C11H16ClNO2S/c1-16(14,15)6-5-11(13)8-9-3-2-4-10(12)7-9/h2-4,7,11H,5-6,8,13H2,1H3
InChIKeyYFFGWAZEPHEMTM-UHFFFAOYSA-N
XLogP1.64
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-amino-5-(3-chlorophenyl)pentanoate
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1-(3-chlorophenyl)-4-phenylsulfanylbutan-2-amine
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[(2S)-2-amino-3-(3-chlorophenyl)propyl] carbamate
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1-(3-chlorophenyl)sulfanyl-5-methylsulfonylpentan-2-amine
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1-(3-chlorophenyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-amine
CID 115415115
3-amino-1-(3-chlorophenyl)butan-2-ol
CID 82397554
1-(3-chlorophenyl)-5-methylsulfonylpentan-2-one
CID 63192015
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4-tert-butylsulfonyl-2-[(3-chlorophenyl)methyl]butan-1-ol
CID 106734378

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-methylsulfonylbutan-2-amine?
The IUPAC name of 1-(3-chlorophenyl)-4-methylsulfonylbutan-2-amine (CID 62606260) is 1-(3-chlorophenyl)-4-methylsulfonylbutan-2-amine.
What is the SMILES notation for 1-(3-chlorophenyl)-4-methylsulfonylbutan-2-amine?
The canonical SMILES for 1-(3-chlorophenyl)-4-methylsulfonylbutan-2-amine is CS(=O)(=O)CCC(N)Cc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-4-methylsulfonylbutan-2-amine?
The InChIKey is YFFGWAZEPHEMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S/c1-16(14,15)6-5-11(13)8-9-3-2-4-10(12)7-9/h2-4,7,11H,5-6,8,13H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-4-methylsulfonylbutan-2-amine?
1-(3-chlorophenyl)-4-methylsulfonylbutan-2-amine has a molecular weight of 261.77 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-methylsulfonylbutan-2-amine is sourced from PubChem (CID 62606260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).