N-(1-bromo-3-methylbutan-2-yl)-3-methylsulfonylbenzamide

C13H18BrNO3S — CID 113276006

IUPACN-(1-bromo-3-methylbutan-2-yl)-3-methylsulfonylbenzamide
SMILESCC(C)C(CBr)NC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C13H18BrNO3S/c1-9(2)12(8-14)15-13(16)10-5-4-6-11(7-10)19(3,17)18/h4-7,9,12H,8H2,1-3H3,(H,15,16)
InChIKeyMHRLXGIKHRDXEH-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.24
Rot. Bonds5

About N-(1-bromo-3-methylbutan-2-yl)-3-methylsulfonylbenzamide

N-(1-bromo-3-methylbutan-2-yl)-3-methylsulfonylbenzamide (PubChem CID 113276006) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is N-(1-bromo-3-methylbutan-2-yl)-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylbutan-2-yl)-3-methylsulfonylbenzamide
PubChem CID113276006
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC NameN-(1-bromo-3-methylbutan-2-yl)-3-methylsulfonylbenzamide
SMILESCC(C)C(CBr)NC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C13H18BrNO3S/c1-9(2)12(8-14)15-13(16)10-5-4-6-11(7-10)19(3,17)18/h4-7,9,12H,8H2,1-3H3,(H,15,16)
InChIKeyMHRLXGIKHRDXEH-UHFFFAOYSA-N
XLogP2.24
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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-(1-bromo-4-methylpentan-2-yl)-3-methylsulfonylbenzamide
CID 114311708
N-(1-bromo-3-methylbutan-2-yl)-3-fluorobenzamide
CID 114315995
N-(2-bromopropyl)-3-methylsulfonylbenzamide
CID 114308747
methyl (2R)-2-[(3-methylsulfonylbenzoyl)amino]propanoate
CID 113257877
3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 16774130
(2S)-3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 61173413
N-bromo-3-methylsulfonylbenzamide
CID 174925666
N-hydroxy-3-methylsulfonylbenzamide
CID 24692724
3-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid
CID 81063437
3-methylsulfonyl-N-(2-phenylpropyl)benzamide
CID 42894359
N-[2-(methylamino)propyl]-3-methylsulfonylbenzamide;hydrochloride
CID 120832243
N-(1-cyanobutyl)-3-methylsulfonylbenzamide
CID 61121684

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methylbutan-2-yl)-3-methylsulfonylbenzamide?
The IUPAC name of N-(1-bromo-3-methylbutan-2-yl)-3-methylsulfonylbenzamide (CID 113276006) is N-(1-bromo-3-methylbutan-2-yl)-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(1-bromo-3-methylbutan-2-yl)-3-methylsulfonylbenzamide?
The canonical SMILES for N-(1-bromo-3-methylbutan-2-yl)-3-methylsulfonylbenzamide is CC(C)C(CBr)NC(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-(1-bromo-3-methylbutan-2-yl)-3-methylsulfonylbenzamide?
The InChIKey is MHRLXGIKHRDXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-9(2)12(8-14)15-13(16)10-5-4-6-11(7-10)19(3,17)18/h4-7,9,12H,8H2,1-3H3,(H,15,16).
What are the key properties of N-(1-bromo-3-methylbutan-2-yl)-3-methylsulfonylbenzamide?
N-(1-bromo-3-methylbutan-2-yl)-3-methylsulfonylbenzamide has a molecular weight of 348.26 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methylbutan-2-yl)-3-methylsulfonylbenzamide is sourced from PubChem (CID 113276006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).