2-amino-1-(4-chlorophenyl)-4-methylsulfonylbutan-1-one

C11H14ClNO3S — CID 116551933

IUPAC2-amino-1-(4-chlorophenyl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNO3S/c1-17(15,16)7-6-10(13)11(14)8-2-4-9(12)5-3-8/h2-5,10H,6-7,13H2,1H3
InChIKeyTZQRVUNLEGDDGM-UHFFFAOYSA-N
MW275.76 g/mol
LogP1.28
Rot. Bonds5

About 2-amino-1-(4-chlorophenyl)-4-methylsulfonylbutan-1-one

2-amino-1-(4-chlorophenyl)-4-methylsulfonylbutan-1-one (PubChem CID 116551933) has the molecular formula C11H14ClNO3S and a molecular weight of 275.76 g/mol. Its IUPAC name is 2-amino-1-(4-chlorophenyl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-chlorophenyl)-4-methylsulfonylbutan-1-one
PubChem CID116551933
Molecular FormulaC11H14ClNO3S
Molecular Weight275.76 g/mol
Exact Mass275.04
IUPAC Name2-amino-1-(4-chlorophenyl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNO3S/c1-17(15,16)7-6-10(13)11(14)8-2-4-9(12)5-3-8/h2-5,10H,6-7,13H2,1H3
InChIKeyTZQRVUNLEGDDGM-UHFFFAOYSA-N
XLogP1.28
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(4-chlorophenyl)butan-1-one
CID 2831614
(2S)-2-amino-1-(4-chlorophenyl)butan-1-one
CID 779152
2-amino-4-methylsulfonyl-1-pyrimidin-5-ylbutan-1-one
CID 116551916
2-amino-1-(2,5-difluorophenyl)-4-methylsulfonylbutan-1-one
CID 116551905
2-amino-1-(3-chlorothiophen-2-yl)-4-methylsulfonylbutan-1-one
CID 107361370
2-amino-N-[1-(4-chlorophenyl)ethyl]-N-methyl-4-methylsulfonylbutanamide
CID 60938421
2-amino-1-(3-fluorophenyl)-4-methylsulfonylbutan-1-one
CID 116552047
2-amino-4-methylsulfonyl-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 116552038
4-amino-1-(4-chlorophenyl)-2-methylbutan-1-one
CID 116594848
1-(4-chlorophenyl)-2-hydroxypentan-1-one
CID 103453897
1-(4-chlorophenyl)-2-methylsulfonylethanone
CID 2735795
2-amino-1-(3-fluoro-4-pyridinyl)-4-methylsulfonylbutan-1-one
CID 116551972

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-chlorophenyl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 2-amino-1-(4-chlorophenyl)-4-methylsulfonylbutan-1-one (CID 116551933) is 2-amino-1-(4-chlorophenyl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 2-amino-1-(4-chlorophenyl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 2-amino-1-(4-chlorophenyl)-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCC(N)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-amino-1-(4-chlorophenyl)-4-methylsulfonylbutan-1-one?
The InChIKey is TZQRVUNLEGDDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3S/c1-17(15,16)7-6-10(13)11(14)8-2-4-9(12)5-3-8/h2-5,10H,6-7,13H2,1H3.
What are the key properties of 2-amino-1-(4-chlorophenyl)-4-methylsulfonylbutan-1-one?
2-amino-1-(4-chlorophenyl)-4-methylsulfonylbutan-1-one has a molecular weight of 275.76 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-chlorophenyl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 116551933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).