2-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluorobenzenesulfonamide

C14H18Cl2FNO2S — CID 105400647

IUPAC2-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluorobenzenesulfonamide
SMILESCC1CCC(CCl)(NS(=O)(=O)c2cc(F)ccc2Cl)CC1
InChIInChI=1S/C14H18Cl2FNO2S/c1-10-4-6-14(9-15,7-5-10)18-21(19,20)13-8-11(17)2-3-12(13)16/h2-3,8,10,18H,4-7,9H2,1H3
InChIKeyLUOMAXZQPCVKIH-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.95
Rot. Bonds4

About 2-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluorobenzenesulfonamide

2-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluorobenzenesulfonamide (PubChem CID 105400647) has the molecular formula C14H18Cl2FNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is 2-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluorobenzenesulfonamide
PubChem CID105400647
Molecular FormulaC14H18Cl2FNO2S
Molecular Weight354.27 g/mol
Exact Mass353.04
IUPAC Name2-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluorobenzenesulfonamide
SMILESCC1CCC(CCl)(NS(=O)(=O)c2cc(F)ccc2Cl)CC1
InChIInChI=1S/C14H18Cl2FNO2S/c1-10-4-6-14(9-15,7-5-10)18-21(19,20)13-8-11(17)2-3-12(13)16/h2-3,8,10,18H,4-7,9H2,1H3
InChIKeyLUOMAXZQPCVKIH-UHFFFAOYSA-N
XLogP3.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluorobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluorobenzenesulfonamide (CID 105400647) is 2-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluorobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluorobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluorobenzenesulfonamide is CC1CCC(CCl)(NS(=O)(=O)c2cc(F)ccc2Cl)CC1.
What is the InChIKey of 2-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluorobenzenesulfonamide?
The InChIKey is LUOMAXZQPCVKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2FNO2S/c1-10-4-6-14(9-15,7-5-10)18-21(19,20)13-8-11(17)2-3-12(13)16/h2-3,8,10,18H,4-7,9H2,1H3.
What are the key properties of 2-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluorobenzenesulfonamide?
2-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluorobenzenesulfonamide has a molecular weight of 354.27 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluorobenzenesulfonamide is sourced from PubChem (CID 105400647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).