2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methylsulfanylbenzamide

C16H24ClNO2S — CID 109380612

IUPAC2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)NCC(C)(C)C(O)C(C)C)c1
InChIInChI=1S/C16H24ClNO2S/c1-10(2)14(19)16(3,4)9-18-15(20)12-8-11(21-5)6-7-13(12)17/h6-8,10,14,19H,9H2,1-5H3,(H,18,20)
InChIKeyXJBNADRWRQLVEI-UHFFFAOYSA-N
MW329.89 g/mol
LogP3.83
Rot. Bonds6

About 2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methylsulfanylbenzamide

2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methylsulfanylbenzamide (PubChem CID 109380612) has the molecular formula C16H24ClNO2S and a molecular weight of 329.89 g/mol. Its IUPAC name is 2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methylsulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methylsulfanylbenzamide
PubChem CID109380612
Molecular FormulaC16H24ClNO2S
Molecular Weight329.89 g/mol
Exact Mass329.12
IUPAC Name2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)NCC(C)(C)C(O)C(C)C)c1
InChIInChI=1S/C16H24ClNO2S/c1-10(2)14(19)16(3,4)9-18-15(20)12-8-11(21-5)6-7-13(12)17/h6-8,10,14,19H,9H2,1-5H3,(H,18,20)
InChIKeyXJBNADRWRQLVEI-UHFFFAOYSA-N
XLogP3.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.89
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-methylsulfanyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78780256
2-chloro-N-(2-hydroxy-2-phenylpropyl)-5-methylsulfanylbenzamide
CID 111335170
(2S)-3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-hydroxypropanoic acid
CID 114006398
2-chloro-5-methylsulfanyl-N-propan-2-ylbenzamide
CID 4806698
2-chloro-N-(2-ethylbutyl)-5-methylsulfanylbenzamide
CID 115612538
N-(2-bromoethyl)-2-chloro-5-methylsulfanylbenzamide
CID 114307468
N-(2-aminoethyl)-2-chloro-5-methylsulfanylbenzamide
CID 61379070
3,5-difluoro-N-(3-hydroxy-2,2,4-trimethylpentyl)benzamide
CID 109380870
N-[(2R)-1-aminopropan-2-yl]-2-chloro-5-methylsulfanylbenzamide
CID 104872927
tert-butyl (2R)-2-[(2-chloro-5-methylsulfanylbenzoyl)amino]propanoate
CID 80999862
2-chloro-N-(1-chloro-4-methylpentan-2-yl)-5-methylsulfanylbenzamide
CID 113272456
N-(5-bromo-4-methylpentyl)-2-chloro-5-methylsulfanylbenzamide
CID 106157274

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methylsulfanylbenzamide?
The IUPAC name of 2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methylsulfanylbenzamide (CID 109380612) is 2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methylsulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methylsulfanylbenzamide?
The canonical SMILES for 2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methylsulfanylbenzamide is CSc1ccc(Cl)c(C(=O)NCC(C)(C)C(O)C(C)C)c1.
What is the InChIKey of 2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methylsulfanylbenzamide?
The InChIKey is XJBNADRWRQLVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2S/c1-10(2)14(19)16(3,4)9-18-15(20)12-8-11(21-5)6-7-13(12)17/h6-8,10,14,19H,9H2,1-5H3,(H,18,20).
What are the key properties of 2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methylsulfanylbenzamide?
2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methylsulfanylbenzamide has a molecular weight of 329.89 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methylsulfanylbenzamide is sourced from PubChem (CID 109380612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).