2-chloro-N-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzamide

C13H18ClNO2S — CID 95984298

IUPAC2-chloro-N-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzamide
SMILESCSCC[C@@](C)(O)CNC(=O)c1ccccc1Cl
InChIInChI=1S/C13H18ClNO2S/c1-13(17,7-8-18-2)9-15-12(16)10-5-3-4-6-11(10)14/h3-6,17H,7-9H2,1-2H3,(H,15,16)/t13-/m1/s1
InChIKeyZMBMLDVSRDLJLH-CYBMUJFWSA-N
MW287.81 g/mol
LogP2.57
Rot. Bonds6

About 2-chloro-N-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzamide

2-chloro-N-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzamide (PubChem CID 95984298) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzamide
PubChem CID95984298
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name2-chloro-N-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzamide
SMILESCSCC[C@@](C)(O)CNC(=O)c1ccccc1Cl
InChIInChI=1S/C13H18ClNO2S/c1-13(17,7-8-18-2)9-15-12(16)10-5-3-4-6-11(10)14/h3-6,17H,7-9H2,1-2H3,(H,15,16)/t13-/m1/s1
InChIKeyZMBMLDVSRDLJLH-CYBMUJFWSA-N
XLogP2.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-(2,3-dihydroxy-2-methylpropyl)benzamide
CID 66170217
3-chloro-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)benzamide
CID 71787281
2-chloro-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzamide
CID 103840160
N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-oxochromene-3-carboxamide
CID 95984367
N-(2-amino-2-methylpropyl)-2-chlorobenzamide;hydrochloride
CID 119630194
N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-2,5-dimethylfuran-3-carboxamide
CID 71787269
N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-1,3-benzothiazole-2-carboxamide
CID 95984337
N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-1-benzofuran-2-carboxamide
CID 71787283
2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]benzoic acid
CID 106244371
2,3-dichloro-N-[(2S)-2-hydroxy-2-methylbutyl]benzamide
CID 95776247
1-(3,4-dichlorophenyl)-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea
CID 95984573
N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-4-methylthiophene-2-carboxamide
CID 95984279

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzamide?
The IUPAC name of 2-chloro-N-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzamide (CID 95984298) is 2-chloro-N-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzamide?
The canonical SMILES for 2-chloro-N-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzamide is CSCC[C@@](C)(O)CNC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzamide?
The InChIKey is ZMBMLDVSRDLJLH-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-13(17,7-8-18-2)9-15-12(16)10-5-3-4-6-11(10)14/h3-6,17H,7-9H2,1-2H3,(H,15,16)/t13-/m1/s1.
What are the key properties of 2-chloro-N-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzamide?
2-chloro-N-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzamide has a molecular weight of 287.81 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzamide is sourced from PubChem (CID 95984298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).