N-(4-bromo-2-methylbutyl)-4-methylsulfonylbenzamide

C13H18BrNO3S — CID 113276150

IUPACN-(4-bromo-2-methylbutyl)-4-methylsulfonylbenzamide
SMILESCC(CCBr)CNC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H18BrNO3S/c1-10(7-8-14)9-15-13(16)11-3-5-12(6-4-11)19(2,17)18/h3-6,10H,7-9H2,1-2H3,(H,15,16)
InChIKeyROMNRPRPPSGCSN-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.24
Rot. Bonds6

About N-(4-bromo-2-methylbutyl)-4-methylsulfonylbenzamide

N-(4-bromo-2-methylbutyl)-4-methylsulfonylbenzamide (PubChem CID 113276150) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is N-(4-bromo-2-methylbutyl)-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylbutyl)-4-methylsulfonylbenzamide
PubChem CID113276150
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC NameN-(4-bromo-2-methylbutyl)-4-methylsulfonylbenzamide
SMILESCC(CCBr)CNC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H18BrNO3S/c1-10(7-8-14)9-15-13(16)11-3-5-12(6-4-11)19(2,17)18/h3-6,10H,7-9H2,1-2H3,(H,15,16)
InChIKeyROMNRPRPPSGCSN-UHFFFAOYSA-N
XLogP2.24
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromopentyl)-4-methylsulfonylbenzamide
CID 107321863
N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-methylsulfonylbenzamide
CID 94028989
N-(4-bromo-2-methylbutyl)-3-hydroxy-4-methylbenzamide
CID 114316818
N-(4-bromo-2-methylbutyl)naphthalene-2-carboxamide
CID 114316931
2-[[(4-methylsulfonylbenzoyl)amino]methyl]pentanoic acid
CID 65223109
N-(3-aminobutyl)-4-methylsulfonylbenzamide;hydrochloride
CID 119499324
N-[2-(2-hydroxyethyl)pentyl]-4-methylsulfonylbenzamide
CID 103722829
1-[(2R)-2-methylheptyl]-3-[(4-methylsulfonylbenzoyl)amino]thiourea
CID 9328086
N-(4-bromo-2-methylbutyl)-3,4,5-trifluorobenzamide
CID 113276142
N-(4-bromo-2-methylbutyl)-3,5-dimethoxybenzamide
CID 114316944
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfonylbenzamide
CID 47022574
4-methylsulfonylbenzohydrazide
CID 11042107

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylbutyl)-4-methylsulfonylbenzamide?
The IUPAC name of N-(4-bromo-2-methylbutyl)-4-methylsulfonylbenzamide (CID 113276150) is N-(4-bromo-2-methylbutyl)-4-methylsulfonylbenzamide.
What is the SMILES notation for N-(4-bromo-2-methylbutyl)-4-methylsulfonylbenzamide?
The canonical SMILES for N-(4-bromo-2-methylbutyl)-4-methylsulfonylbenzamide is CC(CCBr)CNC(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-(4-bromo-2-methylbutyl)-4-methylsulfonylbenzamide?
The InChIKey is ROMNRPRPPSGCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-10(7-8-14)9-15-13(16)11-3-5-12(6-4-11)19(2,17)18/h3-6,10H,7-9H2,1-2H3,(H,15,16).
What are the key properties of N-(4-bromo-2-methylbutyl)-4-methylsulfonylbenzamide?
N-(4-bromo-2-methylbutyl)-4-methylsulfonylbenzamide has a molecular weight of 348.26 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylbutyl)-4-methylsulfonylbenzamide is sourced from PubChem (CID 113276150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).