3-chloro-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)benzamide

C13H18ClNO2S — CID 71787281

IUPAC3-chloro-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)benzamide
SMILESCSCCC(C)(O)CNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2S/c1-13(17,6-7-18-2)9-15-12(16)10-4-3-5-11(14)8-10/h3-5,8,17H,6-7,9H2,1-2H3,(H,15,16)
InChIKeyPJOHTPKBNMXTCV-UHFFFAOYSA-N
MW287.81 g/mol
LogP2.57
Rot. Bonds6

About 3-chloro-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)benzamide

3-chloro-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)benzamide (PubChem CID 71787281) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is 3-chloro-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)benzamide
PubChem CID71787281
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name3-chloro-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)benzamide
SMILESCSCCC(C)(O)CNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2S/c1-13(17,6-7-18-2)9-15-12(16)10-4-3-5-11(14)8-10/h3-5,8,17H,6-7,9H2,1-2H3,(H,15,16)
InChIKeyPJOHTPKBNMXTCV-UHFFFAOYSA-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

3-(dimethylamino)-N-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzamide
CID 95984312
2-chloro-N-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzamide
CID 95984298
3-chloro-N-[2-(4-chlorophenyl)-2-hydroxypropyl]benzamide
CID 110291527
N-(4-bromo-2,2-dimethylbutyl)-3-chlorobenzamide
CID 106143855
N-(2-hydroxy-4-methoxy-2-methylbutyl)-3-(methylsulfanylmethyl)benzamide
CID 103712720
3-(3-chlorophenoxy)-N-(2-hydroxy-2-methylpropyl)benzamide
CID 173147350
N-[2-(bromomethyl)-2-ethylbutyl]-3-chlorobenzamide
CID 106254903
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methoxybenzamide
CID 90522960
N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-1-benzofuran-2-carboxamide
CID 71787283
methyl 2-[(3-chlorobenzoyl)amino]acetate
CID 669189
N-(3-amino-2,2-difluoropropyl)-3-chlorobenzamide
CID 114383601
3-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide
CID 106249245

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)benzamide?
The IUPAC name of 3-chloro-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)benzamide (CID 71787281) is 3-chloro-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)benzamide.
What is the SMILES notation for 3-chloro-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)benzamide?
The canonical SMILES for 3-chloro-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)benzamide is CSCCC(C)(O)CNC(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)benzamide?
The InChIKey is PJOHTPKBNMXTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-13(17,6-7-18-2)9-15-12(16)10-4-3-5-11(14)8-10/h3-5,8,17H,6-7,9H2,1-2H3,(H,15,16).
What are the key properties of 3-chloro-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)benzamide?
3-chloro-N-(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 3-chloro-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)benzamide is sourced from PubChem (CID 71787281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).