4-chloro-N-[3-(chloromethyl)pentan-3-yl]benzenesulfonamide

C12H17Cl2NO2S — CID 65032275

IUPAC4-chloro-N-[3-(chloromethyl)pentan-3-yl]benzenesulfonamide
SMILESCCC(CC)(CCl)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H17Cl2NO2S/c1-3-12(4-2,9-13)15-18(16,17)11-7-5-10(14)6-8-11/h5-8,15H,3-4,9H2,1-2H3
InChIKeyMIQQBBYQEMCVEP-UHFFFAOYSA-N
MW310.25 g/mol
LogP3.42
Rot. Bonds6

About 4-chloro-N-[3-(chloromethyl)pentan-3-yl]benzenesulfonamide

4-chloro-N-[3-(chloromethyl)pentan-3-yl]benzenesulfonamide (PubChem CID 65032275) has the molecular formula C12H17Cl2NO2S and a molecular weight of 310.25 g/mol. Its IUPAC name is 4-chloro-N-[3-(chloromethyl)pentan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-(chloromethyl)pentan-3-yl]benzenesulfonamide
PubChem CID65032275
Molecular FormulaC12H17Cl2NO2S
Molecular Weight310.25 g/mol
Exact Mass309.04
IUPAC Name4-chloro-N-[3-(chloromethyl)pentan-3-yl]benzenesulfonamide
SMILESCCC(CC)(CCl)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H17Cl2NO2S/c1-3-12(4-2,9-13)15-18(16,17)11-7-5-10(14)6-8-11/h5-8,15H,3-4,9H2,1-2H3
InChIKeyMIQQBBYQEMCVEP-UHFFFAOYSA-N
XLogP3.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 53.42
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-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzenesulfonamide
CID 107868413
4-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 841727
4-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65042475
2-[(4-chlorophenyl)sulfonylamino]-2-ethylbutanethioamide
CID 61124089
N-(3-ethylpentan-3-yl)-4-hydrazinylbenzenesulfonamide
CID 65042690
N-(1-bromo-2-methylpropan-2-yl)-4-chlorobenzenesulfonamide
CID 114298498
4-chloro-N-[2-(4-chlorophenyl)propan-2-yl]benzenesulfonamide
CID 110440463
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluorobenzenesulfonamide
CID 114011015
N-(3-ethylpentan-3-yl)-4-(propylamino)benzenesulfonamide
CID 65042766
N-(1-chloro-2-methylbutan-2-yl)-3,4-difluorobenzenesulfonamide
CID 65032918
N-(4-chlorophenyl)-4-(ethylsulfonylamino)benzenesulfonamide
CID 22202641
N-[(2S)-butan-2-yl]-4-chlorobenzenesulfonamide
CID 965240

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(chloromethyl)pentan-3-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-(chloromethyl)pentan-3-yl]benzenesulfonamide (CID 65032275) is 4-chloro-N-[3-(chloromethyl)pentan-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-(chloromethyl)pentan-3-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-(chloromethyl)pentan-3-yl]benzenesulfonamide is CCC(CC)(CCl)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[3-(chloromethyl)pentan-3-yl]benzenesulfonamide?
The InChIKey is MIQQBBYQEMCVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NO2S/c1-3-12(4-2,9-13)15-18(16,17)11-7-5-10(14)6-8-11/h5-8,15H,3-4,9H2,1-2H3.
What are the key properties of 4-chloro-N-[3-(chloromethyl)pentan-3-yl]benzenesulfonamide?
4-chloro-N-[3-(chloromethyl)pentan-3-yl]benzenesulfonamide has a molecular weight of 310.25 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(chloromethyl)pentan-3-yl]benzenesulfonamide is sourced from PubChem (CID 65032275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).