4-(bromomethyl)-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide

C14H20BrNO2S — CID 107414936

IUPAC4-(bromomethyl)-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide
SMILESCC1CCC(CNS(=O)(=O)c2ccc(CBr)cc2)C1
InChIInChI=1S/C14H20BrNO2S/c1-11-2-3-13(8-11)10-16-19(17,18)14-6-4-12(9-15)5-7-14/h4-7,11,13,16H,2-3,8-10H2,1H3
InChIKeyMVVYPCJDOYLMEE-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.30
Rot. Bonds5

About 4-(bromomethyl)-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide

4-(bromomethyl)-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide (PubChem CID 107414936) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is 4-(bromomethyl)-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide
PubChem CID107414936
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Name4-(bromomethyl)-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide
SMILESCC1CCC(CNS(=O)(=O)c2ccc(CBr)cc2)C1
InChIInChI=1S/C14H20BrNO2S/c1-11-2-3-13(8-11)10-16-19(17,18)14-6-4-12(9-15)5-7-14/h4-7,11,13,16H,2-3,8-10H2,1H3
InChIKeyMVVYPCJDOYLMEE-UHFFFAOYSA-N
XLogP3.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 65481629
6-amino-N-[(3-methylcyclopentyl)methyl]pyridine-3-sulfonamide
CID 107411147
3-amino-4-methyl-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide
CID 107411115
N-[(3-methylcyclopentyl)methyl]-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107422504
3-amino-4-hydroxy-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide
CID 107411156
4-fluoro-N-[(4-methylcyclohexyl)methyl]benzenesulfonamide
CID 55136827
4-fluoro-3-(methylaminomethyl)-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide
CID 106089946
N-[(3-methylcyclopentyl)methyl]-2,3-dihydro-1H-indole-5-sulfonamide
CID 107414189
3-bromo-4-chloro-N-[(4-methylcyclohexyl)methyl]benzenesulfonamide
CID 106612261
3-(aminomethyl)-4-methoxy-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide
CID 106089862
2-fluoro-4-(hydroxymethyl)-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide
CID 106000293
N-[(3-methylcyclopentyl)methyl]-1H-pyrazole-5-sulfonamide
CID 107414868

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide (CID 107414936) is 4-(bromomethyl)-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide is CC1CCC(CNS(=O)(=O)c2ccc(CBr)cc2)C1.
What is the InChIKey of 4-(bromomethyl)-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide?
The InChIKey is MVVYPCJDOYLMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-11-2-3-13(8-11)10-16-19(17,18)14-6-4-12(9-15)5-7-14/h4-7,11,13,16H,2-3,8-10H2,1H3.
What are the key properties of 4-(bromomethyl)-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide?
4-(bromomethyl)-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide has a molecular weight of 346.29 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide is sourced from PubChem (CID 107414936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).