4-chloro-3-(chloromethyl)-N-cyclopentyl-5-fluoro-N-methylbenzenesulfonamide

C13H16Cl2FNO2S — CID 81458331

IUPAC4-chloro-3-(chloromethyl)-N-cyclopentyl-5-fluoro-N-methylbenzenesulfonamide
SMILESCN(C1CCCC1)S(=O)(=O)c1cc(F)c(Cl)c(CCl)c1
InChIInChI=1S/C13H16Cl2FNO2S/c1-17(10-4-2-3-5-10)20(18,19)11-6-9(8-14)13(15)12(16)7-11/h6-7,10H,2-5,8H2,1H3
InChIKeyPXCMIAJXBWSWBG-UHFFFAOYSA-N
MW340.25 g/mol
LogP3.78
Rot. Bonds4

About 4-chloro-3-(chloromethyl)-N-cyclopentyl-5-fluoro-N-methylbenzenesulfonamide

4-chloro-3-(chloromethyl)-N-cyclopentyl-5-fluoro-N-methylbenzenesulfonamide (PubChem CID 81458331) has the molecular formula C13H16Cl2FNO2S and a molecular weight of 340.25 g/mol. Its IUPAC name is 4-chloro-3-(chloromethyl)-N-cyclopentyl-5-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-(chloromethyl)-N-cyclopentyl-5-fluoro-N-methylbenzenesulfonamide
PubChem CID81458331
Molecular FormulaC13H16Cl2FNO2S
Molecular Weight340.25 g/mol
Exact Mass339.03
IUPAC Name4-chloro-3-(chloromethyl)-N-cyclopentyl-5-fluoro-N-methylbenzenesulfonamide
SMILESCN(C1CCCC1)S(=O)(=O)c1cc(F)c(Cl)c(CCl)c1
InChIInChI=1S/C13H16Cl2FNO2S/c1-17(10-4-2-3-5-10)20(18,19)11-6-9(8-14)13(15)12(16)7-11/h6-7,10H,2-5,8H2,1H3
InChIKeyPXCMIAJXBWSWBG-UHFFFAOYSA-N
XLogP3.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide
CID 81457451
4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 81458133
N-cycloheptyl-3,5-difluoro-N-methylbenzenesulfonamide
CID 55476609
1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methylazepane
CID 81451021
4-chloro-3-(chloromethyl)-5-fluoro-N-propan-2-yl-N-propylbenzenesulfonamide
CID 81457118
4-chloro-3-(chloromethyl)-5-fluoro-N-methylbenzenesulfonamide
CID 81458333
4-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-5-fluorobenzenesulfonamide
CID 81450839
3-(chloromethyl)-N-(cyclopentylmethyl)-4-fluoro-N,5-dimethylbenzenesulfonamide
CID 81427428
4-chloro-3-(chloromethyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82944052
4-chloro-3-fluoro-5-(hydroxymethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 81461114
N-cyclohexyl-4-fluoro-N,3-dimethylbenzenesulfonamide
CID 892144
3-amino-5-chloro-N-cyclopentyl-N,4-dimethylbenzenesulfonamide
CID 43266875

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(chloromethyl)-N-cyclopentyl-5-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-3-(chloromethyl)-N-cyclopentyl-5-fluoro-N-methylbenzenesulfonamide (CID 81458331) is 4-chloro-3-(chloromethyl)-N-cyclopentyl-5-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-3-(chloromethyl)-N-cyclopentyl-5-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-3-(chloromethyl)-N-cyclopentyl-5-fluoro-N-methylbenzenesulfonamide is CN(C1CCCC1)S(=O)(=O)c1cc(F)c(Cl)c(CCl)c1.
What is the InChIKey of 4-chloro-3-(chloromethyl)-N-cyclopentyl-5-fluoro-N-methylbenzenesulfonamide?
The InChIKey is PXCMIAJXBWSWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FNO2S/c1-17(10-4-2-3-5-10)20(18,19)11-6-9(8-14)13(15)12(16)7-11/h6-7,10H,2-5,8H2,1H3.
What are the key properties of 4-chloro-3-(chloromethyl)-N-cyclopentyl-5-fluoro-N-methylbenzenesulfonamide?
4-chloro-3-(chloromethyl)-N-cyclopentyl-5-fluoro-N-methylbenzenesulfonamide has a molecular weight of 340.25 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(chloromethyl)-N-cyclopentyl-5-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 81458331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).