2-bromo-N-(5-chloro-4-methylpentyl)benzenesulfonamide

C12H17BrClNO2S — CID 106158915

IUPAC2-bromo-N-(5-chloro-4-methylpentyl)benzenesulfonamide
SMILESCC(CCl)CCCNS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C12H17BrClNO2S/c1-10(9-14)5-4-8-15-18(16,17)12-7-3-2-6-11(12)13/h2-3,6-7,10,15H,4-5,8-9H2,1H3
InChIKeyLVFTUXAJJMFKDK-UHFFFAOYSA-N
MW354.70 g/mol
LogP3.38
Rot. Bonds7

About 2-bromo-N-(5-chloro-4-methylpentyl)benzenesulfonamide

2-bromo-N-(5-chloro-4-methylpentyl)benzenesulfonamide (PubChem CID 106158915) has the molecular formula C12H17BrClNO2S and a molecular weight of 354.70 g/mol. Its IUPAC name is 2-bromo-N-(5-chloro-4-methylpentyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(5-chloro-4-methylpentyl)benzenesulfonamide
PubChem CID106158915
Molecular FormulaC12H17BrClNO2S
Molecular Weight354.70 g/mol
Exact Mass352.99
IUPAC Name2-bromo-N-(5-chloro-4-methylpentyl)benzenesulfonamide
SMILESCC(CCl)CCCNS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C12H17BrClNO2S/c1-10(9-14)5-4-8-15-18(16,17)12-7-3-2-6-11(12)13/h2-3,6-7,10,15H,4-5,8-9H2,1H3
InChIKeyLVFTUXAJJMFKDK-UHFFFAOYSA-N
XLogP3.38
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.70
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[3-(2-chloroethoxy)propyl]benzenesulfonamide
CID 114171204
4-chloro-N-(5-chloro-4-methylpentyl)benzenesulfonamide
CID 106158848
2-bromo-N-(3-bromo-4-methoxybutyl)benzenesulfonamide
CID 106245635
2-bromo-N-(2-methylbutyl)benzenesulfonamide
CID 3614286
N-(3-amino-2-methylpropyl)-2-bromobenzenesulfonamide
CID 115271580
2-bromo-N-pent-4-ynylbenzenesulfonamide
CID 103698102
2,5-dibromo-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide
CID 103858962
N-(5-amino-4-methylpentyl)-2-fluorobenzenesulfonamide
CID 106154282
2-bromo-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide
CID 47121896
2-bromo-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 8716607
2-bromo-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 102675926
2-bromo-N-[2-(ethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 119973933

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(5-chloro-4-methylpentyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-(5-chloro-4-methylpentyl)benzenesulfonamide (CID 106158915) is 2-bromo-N-(5-chloro-4-methylpentyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(5-chloro-4-methylpentyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-(5-chloro-4-methylpentyl)benzenesulfonamide is CC(CCl)CCCNS(=O)(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-(5-chloro-4-methylpentyl)benzenesulfonamide?
The InChIKey is LVFTUXAJJMFKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO2S/c1-10(9-14)5-4-8-15-18(16,17)12-7-3-2-6-11(12)13/h2-3,6-7,10,15H,4-5,8-9H2,1H3.
What are the key properties of 2-bromo-N-(5-chloro-4-methylpentyl)benzenesulfonamide?
2-bromo-N-(5-chloro-4-methylpentyl)benzenesulfonamide has a molecular weight of 354.70 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(5-chloro-4-methylpentyl)benzenesulfonamide is sourced from PubChem (CID 106158915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).