3-chloro-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide

C12H16ClNO3S — CID 70987923

IUPAC3-chloro-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide
SMILESC[C@@H](CCS(C)(=O)=O)NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H16ClNO3S/c1-9(6-7-18(2,16)17)14-12(15)10-4-3-5-11(13)8-10/h3-5,8-9H,6-7H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyYIDOUCUWGDPQRV-VIFPVBQESA-N
MW289.78 g/mol
LogP1.89
Rot. Bonds5

About 3-chloro-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide

3-chloro-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide (PubChem CID 70987923) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide
PubChem CID70987923
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name3-chloro-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide
SMILESC[C@@H](CCS(C)(=O)=O)NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H16ClNO3S/c1-9(6-7-18(2,16)17)14-12(15)10-4-3-5-11(13)8-10/h3-5,8-9H,6-7H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyYIDOUCUWGDPQRV-VIFPVBQESA-N
XLogP1.89
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromobutan-2-yl)-3-chlorobenzamide
CID 83179175
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N-[(2S)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)benzamide
CID 70987921
3-chloro-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 808043
3-chloro-N-propan-2-ylbenzamide
CID 669184
3-chloro-N-[(2R)-1-thiophen-2-ylpropan-2-yl]benzamide
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3-chloro-N-(3-oxobutan-2-yl)benzamide
CID 64997142
N-[(2R)-butan-2-yl]-3-[(3-chlorobenzoyl)amino]benzamide
CID 42427435
N-(1-amino-1-oxopropan-2-yl)-3-chlorobenzamide
CID 54104367
N-(1-amino-3-methylbutan-2-yl)-3-chlorobenzamide
CID 65191606
(2S)-2-[(3-chlorobenzoyl)amino]-3-hydroxypropanoic acid
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2-[(3-chlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 4135322

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide?
The IUPAC name of 3-chloro-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide (CID 70987923) is 3-chloro-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide?
The canonical SMILES for 3-chloro-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide is C[C@@H](CCS(C)(=O)=O)NC(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide?
The InChIKey is YIDOUCUWGDPQRV-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-9(6-7-18(2,16)17)14-12(15)10-4-3-5-11(13)8-10/h3-5,8-9H,6-7H2,1-2H3,(H,14,15)/t9-/m0/s1.
What are the key properties of 3-chloro-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide?
3-chloro-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide has a molecular weight of 289.78 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide is sourced from PubChem (CID 70987923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).