N-(1-bromo-4-methylpentan-2-yl)-3-methylsulfonylbenzamide

C14H20BrNO3S — CID 114311708

IUPACN-(1-bromo-4-methylpentan-2-yl)-3-methylsulfonylbenzamide
SMILESCC(C)CC(CBr)NC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H20BrNO3S/c1-10(2)7-12(9-15)16-14(17)11-5-4-6-13(8-11)20(3,18)19/h4-6,8,10,12H,7,9H2,1-3H3,(H,16,17)
InChIKeyBLCUDFLNASTEOV-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.63
Rot. Bonds6

About N-(1-bromo-4-methylpentan-2-yl)-3-methylsulfonylbenzamide

N-(1-bromo-4-methylpentan-2-yl)-3-methylsulfonylbenzamide (PubChem CID 114311708) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is N-(1-bromo-4-methylpentan-2-yl)-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1-bromo-4-methylpentan-2-yl)-3-methylsulfonylbenzamide
PubChem CID114311708
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC NameN-(1-bromo-4-methylpentan-2-yl)-3-methylsulfonylbenzamide
SMILESCC(C)CC(CBr)NC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H20BrNO3S/c1-10(2)7-12(9-15)16-14(17)11-5-4-6-13(8-11)20(3,18)19/h4-6,8,10,12H,7,9H2,1-3H3,(H,16,17)
InChIKeyBLCUDFLNASTEOV-UHFFFAOYSA-N
XLogP2.63
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(1-bromo-4-methylpentan-2-yl)-3-methylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-bromo-3-methylbutan-2-yl)-3-methylsulfonylbenzamide
CID 113276006
N-(1-amino-4-methylpentan-2-yl)-3-(propan-2-ylsulfamoyl)benzamide;hydrochloride
CID 119587994
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-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-3-methylsulfonylbenzamide
CID 110313233
N-hydroxy-3-methylsulfonylbenzamide
CID 24692724
N-(1-bromo-4-methylpentan-2-yl)-3-chloro-4-hydroxybenzamide
CID 114311603
3,5-dibromo-N-(1-bromo-4-methylpentan-2-yl)benzamide
CID 107975115
3-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid
CID 81063437

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4-methylpentan-2-yl)-3-methylsulfonylbenzamide?
The IUPAC name of N-(1-bromo-4-methylpentan-2-yl)-3-methylsulfonylbenzamide (CID 114311708) is N-(1-bromo-4-methylpentan-2-yl)-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(1-bromo-4-methylpentan-2-yl)-3-methylsulfonylbenzamide?
The canonical SMILES for N-(1-bromo-4-methylpentan-2-yl)-3-methylsulfonylbenzamide is CC(C)CC(CBr)NC(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-(1-bromo-4-methylpentan-2-yl)-3-methylsulfonylbenzamide?
The InChIKey is BLCUDFLNASTEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-10(2)7-12(9-15)16-14(17)11-5-4-6-13(8-11)20(3,18)19/h4-6,8,10,12H,7,9H2,1-3H3,(H,16,17).
What are the key properties of N-(1-bromo-4-methylpentan-2-yl)-3-methylsulfonylbenzamide?
N-(1-bromo-4-methylpentan-2-yl)-3-methylsulfonylbenzamide has a molecular weight of 362.29 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4-methylpentan-2-yl)-3-methylsulfonylbenzamide is sourced from PubChem (CID 114311708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).