N-(4-chloropentyl)-4-methylsulfanylbenzamide

C13H18ClNOS — CID 106130096

IUPACN-(4-chloropentyl)-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NCCCC(C)Cl)cc1
InChIInChI=1S/C13H18ClNOS/c1-10(14)4-3-9-15-13(16)11-5-7-12(17-2)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)
InChIKeyAUOWSKNPTKUITM-UHFFFAOYSA-N
MW271.81 g/mol
LogP3.55
Rot. Bonds6

About N-(4-chloropentyl)-4-methylsulfanylbenzamide

N-(4-chloropentyl)-4-methylsulfanylbenzamide (PubChem CID 106130096) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is N-(4-chloropentyl)-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(4-chloropentyl)-4-methylsulfanylbenzamide
PubChem CID106130096
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC NameN-(4-chloropentyl)-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NCCCC(C)Cl)cc1
InChIInChI=1S/C13H18ClNOS/c1-10(14)4-3-9-15-13(16)11-5-7-12(17-2)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)
InChIKeyAUOWSKNPTKUITM-UHFFFAOYSA-N
XLogP3.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(5-hydroxy-4-methylpentyl)-4-methylsulfanylbenzamide
CID 103861588
N-(3-aminobutyl)-4-methylsulfanylbenzamide
CID 54425720
N-(5-bromopentyl)-4-methylsulfanylbenzamide
CID 107322033
N-(3-chloro-4-methoxybutyl)-4-methylsulfanylbenzamide
CID 114163276
N-(4-chloropentyl)pyrimidine-5-carboxamide
CID 106129425
4-methylsulfanyl-N-(3-sulfamoylpropyl)benzamide
CID 112733928
N-(4-chloropentyl)-3,4-dimethoxybenzamide
CID 106129860
N-(4-chloropentyl)-3,5-dimethoxybenzamide
CID 106130065
N-(4-chloropentyl)-2,3,4-trifluorobenzamide
CID 106129404
N-(4-chloropentyl)-3-propan-2-yloxybenzamide
CID 106130049
4-hydroxy-N-(4-hydroxypentyl)benzamide
CID 107300182
N-(4-hydroxybutan-2-yl)-4-methylsulfanylbenzamide
CID 81043332

Frequently Asked Questions

What is the IUPAC name of N-(4-chloropentyl)-4-methylsulfanylbenzamide?
The IUPAC name of N-(4-chloropentyl)-4-methylsulfanylbenzamide (CID 106130096) is N-(4-chloropentyl)-4-methylsulfanylbenzamide.
What is the SMILES notation for N-(4-chloropentyl)-4-methylsulfanylbenzamide?
The canonical SMILES for N-(4-chloropentyl)-4-methylsulfanylbenzamide is CSc1ccc(C(=O)NCCCC(C)Cl)cc1.
What is the InChIKey of N-(4-chloropentyl)-4-methylsulfanylbenzamide?
The InChIKey is AUOWSKNPTKUITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS/c1-10(14)4-3-9-15-13(16)11-5-7-12(17-2)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,15,16).
What are the key properties of N-(4-chloropentyl)-4-methylsulfanylbenzamide?
N-(4-chloropentyl)-4-methylsulfanylbenzamide has a molecular weight of 271.81 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloropentyl)-4-methylsulfanylbenzamide is sourced from PubChem (CID 106130096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).