N-(5-bromopentyl)-4-methylsulfanylbenzamide

C13H18BrNOS — CID 107322033

IUPACN-(5-bromopentyl)-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NCCCCCBr)cc1
InChIInChI=1S/C13H18BrNOS/c1-17-12-7-5-11(6-8-12)13(16)15-10-4-2-3-9-14/h5-8H,2-4,9-10H2,1H3,(H,15,16)
InChIKeyHATORZOXHXXUCR-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.70
Rot. Bonds7

About N-(5-bromopentyl)-4-methylsulfanylbenzamide

N-(5-bromopentyl)-4-methylsulfanylbenzamide (PubChem CID 107322033) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is N-(5-bromopentyl)-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(5-bromopentyl)-4-methylsulfanylbenzamide
PubChem CID107322033
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC NameN-(5-bromopentyl)-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NCCCCCBr)cc1
InChIInChI=1S/C13H18BrNOS/c1-17-12-7-5-11(6-8-12)13(16)15-10-4-2-3-9-14/h5-8H,2-4,9-10H2,1H3,(H,15,16)
InChIKeyHATORZOXHXXUCR-UHFFFAOYSA-N
XLogP3.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.70
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

4-methylsulfanyl-N-(3-sulfamoylpropyl)benzamide
CID 112733928
N-(4-chloropentyl)-4-methylsulfanylbenzamide
CID 106130096
N-(5-bromopentyl)-4-methylsulfonylbenzamide
CID 107321863
N-(5-hydroxy-4-methylpentyl)-4-methylsulfanylbenzamide
CID 103861588
N-(6-bromohexyl)-3-fluoro-4-methylbenzamide
CID 107847799
N-(3-aminobutyl)-4-methylsulfanylbenzamide
CID 54425720
4-tert-butyl-N-[6-[(4-tert-butylbenzoyl)amino]hexyl]benzamide
CID 3415356
N-[2-(2,6-difluorophenyl)ethyl]-4-methylsulfanylbenzamide
CID 78892562
N-(4-bromo-2-ethylbutyl)-4-methylsulfanylbenzamide
CID 114317601
4-methylsulfanyl-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119390747
4-bromo-N-hexadecylbenzamide
CID 54791037
4-methylsulfanyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78791752

Frequently Asked Questions

What is the IUPAC name of N-(5-bromopentyl)-4-methylsulfanylbenzamide?
The IUPAC name of N-(5-bromopentyl)-4-methylsulfanylbenzamide (CID 107322033) is N-(5-bromopentyl)-4-methylsulfanylbenzamide.
What is the SMILES notation for N-(5-bromopentyl)-4-methylsulfanylbenzamide?
The canonical SMILES for N-(5-bromopentyl)-4-methylsulfanylbenzamide is CSc1ccc(C(=O)NCCCCCBr)cc1.
What is the InChIKey of N-(5-bromopentyl)-4-methylsulfanylbenzamide?
The InChIKey is HATORZOXHXXUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-17-12-7-5-11(6-8-12)13(16)15-10-4-2-3-9-14/h5-8H,2-4,9-10H2,1H3,(H,15,16).
What are the key properties of N-(5-bromopentyl)-4-methylsulfanylbenzamide?
N-(5-bromopentyl)-4-methylsulfanylbenzamide has a molecular weight of 316.26 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromopentyl)-4-methylsulfanylbenzamide is sourced from PubChem (CID 107322033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).