2-chloro-3-fluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide

C12H15ClFNO2S — CID 97328535

IUPAC2-chloro-3-fluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide
SMILESCSC[C@H](CCO)NC(=O)c1cccc(F)c1Cl
InChIInChI=1S/C12H15ClFNO2S/c1-18-7-8(5-6-16)15-12(17)9-3-2-4-10(14)11(9)13/h2-4,8,16H,5-7H2,1H3,(H,15,17)/t8-/m0/s1
InChIKeyZIUOXRFNNGBJAN-QMMMGPOBSA-N
MW291.77 g/mol
LogP2.32
Rot. Bonds6

About 2-chloro-3-fluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide

2-chloro-3-fluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide (PubChem CID 97328535) has the molecular formula C12H15ClFNO2S and a molecular weight of 291.77 g/mol. Its IUPAC name is 2-chloro-3-fluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-3-fluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide
PubChem CID97328535
Molecular FormulaC12H15ClFNO2S
Molecular Weight291.77 g/mol
Exact Mass291.05
IUPAC Name2-chloro-3-fluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide
SMILESCSC[C@H](CCO)NC(=O)c1cccc(F)c1Cl
InChIInChI=1S/C12H15ClFNO2S/c1-18-7-8(5-6-16)15-12(17)9-3-2-4-10(14)11(9)13/h2-4,8,16H,5-7H2,1H3,(H,15,17)/t8-/m0/s1
InChIKeyZIUOXRFNNGBJAN-QMMMGPOBSA-N
XLogP2.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.77
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 114004822
2-chloro-3-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 81461590
N-(1-amino-4-methylpentan-2-yl)-2-chloro-3-fluorobenzamide
CID 81461199
N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]-2,6-dimethylbenzamide
CID 97328538
2-chloro-3-fluoro-N-hex-5-yn-3-ylbenzamide
CID 115660004
N-(1-amino-4-methylpentan-2-yl)-2-chloro-3-fluorobenzamide;hydrochloride
CID 119587216
2,3,5,6-tetrafluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide
CID 97328543
methyl 2-[(2-chloro-3-fluorobenzoyl)amino]-3-hydroxypropanoate
CID 81462130
N-(1-bromo-4-methylpentan-3-yl)-2-chloro-3-fluorobenzamide
CID 114177751
2-chloro-3-fluoro-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107859993
2-[(2-chloro-3-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 81361459
2-[(2-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid
CID 81453778

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide?
The IUPAC name of 2-chloro-3-fluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide (CID 97328535) is 2-chloro-3-fluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-3-fluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-3-fluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide is CSC[C@H](CCO)NC(=O)c1cccc(F)c1Cl.
What is the InChIKey of 2-chloro-3-fluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide?
The InChIKey is ZIUOXRFNNGBJAN-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15ClFNO2S/c1-18-7-8(5-6-16)15-12(17)9-3-2-4-10(14)11(9)13/h2-4,8,16H,5-7H2,1H3,(H,15,17)/t8-/m0/s1.
What are the key properties of 2-chloro-3-fluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide?
2-chloro-3-fluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide has a molecular weight of 291.77 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide is sourced from PubChem (CID 97328535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).