N-(5-bromopentyl)-4-methylsulfonylbenzamide

C13H18BrNO3S — CID 107321863

IUPACN-(5-bromopentyl)-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NCCCCCBr)cc1
InChIInChI=1S/C13H18BrNO3S/c1-19(17,18)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)
InChIKeyZAXZXPTZHFQFBS-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.39
Rot. Bonds7

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

N-(5-bromopentyl)-4-methylsulfonylbenzamide (PubChem CID 107321863) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is N-(5-bromopentyl)-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(5-bromopentyl)-4-methylsulfonylbenzamide
PubChem CID107321863
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC NameN-(5-bromopentyl)-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NCCCCCBr)cc1
InChIInChI=1S/C13H18BrNO3S/c1-19(17,18)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)
InChIKeyZAXZXPTZHFQFBS-UHFFFAOYSA-N
XLogP2.39
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-dodecyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]benzamide
CID 69291989
N-(5-bromopentyl)-4-methylsulfanylbenzamide
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N-(4-bromo-2-methylbutyl)-4-methylsulfonylbenzamide
CID 113276150
4-(nonylcarbamoyl)benzenesulfonyl chloride
CID 110823481
N-(3-aminobutyl)-4-methylsulfonylbenzamide;hydrochloride
CID 119499324
4-(methylsulfamoyl)-N-nonylbenzamide
CID 46549901
methyl 6-[(4-sulfamoylbenzoyl)amino]hexanoate
CID 25181352
4-methylsulfonylbenzohydrazide
CID 11042107
N-[2-(2-aminoethoxy)ethyl]-4-methylsulfonylbenzamide
CID 63753546
4-methylsulfonyl-N-prop-2-enylbenzamide
CID 9442193
4-tert-butyl-N-[6-[(4-tert-butylbenzoyl)amino]hexyl]benzamide
CID 3415356
N-(6-bromohexyl)-3-fluoro-4-methylbenzamide
CID 107847799

Frequently Asked Questions

What is the IUPAC name of N-(5-bromopentyl)-4-methylsulfonylbenzamide?
The IUPAC name of N-(5-bromopentyl)-4-methylsulfonylbenzamide (CID 107321863) is N-(5-bromopentyl)-4-methylsulfonylbenzamide.
What is the SMILES notation for N-(5-bromopentyl)-4-methylsulfonylbenzamide?
The canonical SMILES for N-(5-bromopentyl)-4-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(C(=O)NCCCCCBr)cc1.
What is the InChIKey of N-(5-bromopentyl)-4-methylsulfonylbenzamide?
The InChIKey is ZAXZXPTZHFQFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-19(17,18)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-methylsulfonylbenzamide?
N-(5-bromopentyl)-4-methylsulfonylbenzamide has a molecular weight of 348.26 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromopentyl)-4-methylsulfonylbenzamide is sourced from PubChem (CID 107321863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).