2-chloro-N-(5-hydroxypentyl)-5-methylsulfanylbenzamide

C13H18ClNO2S — CID 107319089

IUPAC2-chloro-N-(5-hydroxypentyl)-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)NCCCCCO)c1
InChIInChI=1S/C13H18ClNO2S/c1-18-10-5-6-12(14)11(9-10)13(17)15-7-3-2-4-8-16/h5-6,9,16H,2-4,7-8H2,1H3,(H,15,17)
InChIKeyVTJLLIBNEUAIFI-UHFFFAOYSA-N
MW287.81 g/mol
LogP2.95
Rot. Bonds7

About 2-chloro-N-(5-hydroxypentyl)-5-methylsulfanylbenzamide

2-chloro-N-(5-hydroxypentyl)-5-methylsulfanylbenzamide (PubChem CID 107319089) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is 2-chloro-N-(5-hydroxypentyl)-5-methylsulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(5-hydroxypentyl)-5-methylsulfanylbenzamide
PubChem CID107319089
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name2-chloro-N-(5-hydroxypentyl)-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)NCCCCCO)c1
InChIInChI=1S/C13H18ClNO2S/c1-18-10-5-6-12(14)11(9-10)13(17)15-7-3-2-4-8-16/h5-6,9,16H,2-4,7-8H2,1H3,(H,15,17)
InChIKeyVTJLLIBNEUAIFI-UHFFFAOYSA-N
XLogP2.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-2-chloro-5-methylsulfanylbenzamide
CID 61379070
N-(2-bromoethyl)-2-chloro-5-methylsulfanylbenzamide
CID 114307468
N-(5-bromo-4-methylpentyl)-2-chloro-5-methylsulfanylbenzamide
CID 106157274
N-[3-(2-bromoethoxy)propyl]-2-chloro-5-methylsulfanylbenzamide
CID 114171426
2-chloro-5-methylsulfanyl-N-[(E)-pent-3-enyl]benzamide
CID 113236475
2-chloro-N-(6-hydroxyhexyl)-4,5-dimethylbenzamide
CID 110028260
2-chloro-5-methylsulfanyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78780256
2-chloro-5-methylsulfanyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 46598347
2-chloro-N-(3-hydroxypropyl)-N-methyl-5-methylsulfanylbenzamide
CID 114230616
2-chloro-N-(2-ethylbutyl)-5-methylsulfanylbenzamide
CID 115612538
4-chloro-2,5-difluoro-N-(5-hydroxypentyl)benzamide
CID 107318738
2-chloro-N-[(2-chlorophenyl)methyl]-5-methylsulfanylbenzamide
CID 26692390

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5-hydroxypentyl)-5-methylsulfanylbenzamide?
The IUPAC name of 2-chloro-N-(5-hydroxypentyl)-5-methylsulfanylbenzamide (CID 107319089) is 2-chloro-N-(5-hydroxypentyl)-5-methylsulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-(5-hydroxypentyl)-5-methylsulfanylbenzamide?
The canonical SMILES for 2-chloro-N-(5-hydroxypentyl)-5-methylsulfanylbenzamide is CSc1ccc(Cl)c(C(=O)NCCCCCO)c1.
What is the InChIKey of 2-chloro-N-(5-hydroxypentyl)-5-methylsulfanylbenzamide?
The InChIKey is VTJLLIBNEUAIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-18-10-5-6-12(14)11(9-10)13(17)15-7-3-2-4-8-16/h5-6,9,16H,2-4,7-8H2,1H3,(H,15,17).
What are the key properties of 2-chloro-N-(5-hydroxypentyl)-5-methylsulfanylbenzamide?
2-chloro-N-(5-hydroxypentyl)-5-methylsulfanylbenzamide has a molecular weight of 287.81 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5-hydroxypentyl)-5-methylsulfanylbenzamide is sourced from PubChem (CID 107319089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).