N-[2-(bromomethyl)cyclopentyl]-4-methylbenzenesulfonamide

C13H18BrNO2S — CID 106367542

IUPACN-[2-(bromomethyl)cyclopentyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCCC2CBr)cc1
InChIInChI=1S/C13H18BrNO2S/c1-10-5-7-12(8-6-10)18(16,17)15-13-4-2-3-11(13)9-14/h5-8,11,13,15H,2-4,9H2,1H3
InChIKeyBTTWLORTUZTPHN-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.84
Rot. Bonds4

About N-[2-(bromomethyl)cyclopentyl]-4-methylbenzenesulfonamide

N-[2-(bromomethyl)cyclopentyl]-4-methylbenzenesulfonamide (PubChem CID 106367542) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is N-[2-(bromomethyl)cyclopentyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)cyclopentyl]-4-methylbenzenesulfonamide
PubChem CID106367542
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC NameN-[2-(bromomethyl)cyclopentyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCCC2CBr)cc1
InChIInChI=1S/C13H18BrNO2S/c1-10-5-7-12(8-6-10)18(16,17)15-13-4-2-3-11(13)9-14/h5-8,11,13,15H,2-4,9H2,1H3
InChIKeyBTTWLORTUZTPHN-UHFFFAOYSA-N
XLogP2.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-(bromomethyl)cyclopentyl]-4-methylbenzenesulfonamide 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

4-bromo-N-[2-(bromomethyl)cyclopentyl]benzenesulfonamide
CID 106367478
N-[2-(bromomethyl)cyclohexyl]-4-fluorobenzenesulfonamide
CID 106367656
N-[(1R,2R)-2-hydroxycyclopentyl]-4-methylbenzenesulfonamide
CID 11230584
N-[2-(bromomethyl)cyclohexyl]-2,4-dimethylbenzenesulfonamide
CID 106367713
N-(2-fluorocyclohexyl)-4-methylbenzenesulfonamide
CID 85434978
3-[(1R,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanoic acid
CID 95654521
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-methylbenzenesulfonamide
CID 7728447
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)-4-methylbenzenesulfonamide
CID 5247563
N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide
CID 134933905
4-methyl-N-[(1S,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 11097522
4-methyl-N-[(1R,2R)-2-[(E)-4-trimethylsilylbut-2-enyl]cyclohexyl]benzenesulfonamide
CID 102463281
4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide
CID 25140124

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)cyclopentyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(bromomethyl)cyclopentyl]-4-methylbenzenesulfonamide (CID 106367542) is N-[2-(bromomethyl)cyclopentyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(bromomethyl)cyclopentyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(bromomethyl)cyclopentyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2CCCC2CBr)cc1.
What is the InChIKey of N-[2-(bromomethyl)cyclopentyl]-4-methylbenzenesulfonamide?
The InChIKey is BTTWLORTUZTPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-10-5-7-12(8-6-10)18(16,17)15-13-4-2-3-11(13)9-14/h5-8,11,13,15H,2-4,9H2,1H3.
What are the key properties of N-[2-(bromomethyl)cyclopentyl]-4-methylbenzenesulfonamide?
N-[2-(bromomethyl)cyclopentyl]-4-methylbenzenesulfonamide has a molecular weight of 332.26 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)cyclopentyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 106367542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).