N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperidin-1-ylethyl)methanesulfonamide

C20H23Cl2FN2O2S — CID 46190708

IUPACN-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperidin-1-ylethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCN1CCCCC1)c1ccc(-c2ccc(Cl)c(F)c2)c(Cl)c1
InChIInChI=1S/C20H23Cl2FN2O2S/c1-28(26,27)25(12-11-24-9-3-2-4-10-24)16-6-7-17(19(22)14-16)15-5-8-18(21)20(23)13-15/h5-8,13-14H,2-4,9-12H2,1H3
InChIKeyQVCZHEBPIGXBLH-UHFFFAOYSA-N
MW445.39 g/mol
LogP5.05
Rot. Bonds6

About N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperidin-1-ylethyl)methanesulfonamide

N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperidin-1-ylethyl)methanesulfonamide (PubChem CID 46190708) has the molecular formula C20H23Cl2FN2O2S and a molecular weight of 445.39 g/mol. Its IUPAC name is N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperidin-1-ylethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperidin-1-ylethyl)methanesulfonamide
PubChem CID46190708
Molecular FormulaC20H23Cl2FN2O2S
Molecular Weight445.39 g/mol
Exact Mass444.08
IUPAC NameN-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperidin-1-ylethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCN1CCCCC1)c1ccc(-c2ccc(Cl)c(F)c2)c(Cl)c1
InChIInChI=1S/C20H23Cl2FN2O2S/c1-28(26,27)25(12-11-24-9-3-2-4-10-24)16-6-7-17(19(22)14-16)15-5-8-18(21)20(23)13-15/h5-8,13-14H,2-4,9-12H2,1H3
InChIKeyQVCZHEBPIGXBLH-UHFFFAOYSA-N
XLogP5.05
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.39
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperidin-1-ylethyl)methanesulfonamide?
The IUPAC name of N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperidin-1-ylethyl)methanesulfonamide (CID 46190708) is N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperidin-1-ylethyl)methanesulfonamide.
What is the SMILES notation for N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperidin-1-ylethyl)methanesulfonamide?
The canonical SMILES for N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperidin-1-ylethyl)methanesulfonamide is CS(=O)(=O)N(CCN1CCCCC1)c1ccc(-c2ccc(Cl)c(F)c2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperidin-1-ylethyl)methanesulfonamide?
The InChIKey is QVCZHEBPIGXBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2FN2O2S/c1-28(26,27)25(12-11-24-9-3-2-4-10-24)16-6-7-17(19(22)14-16)15-5-8-18(21)20(23)13-15/h5-8,13-14H,2-4,9-12H2,1H3.
What are the key properties of N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperidin-1-ylethyl)methanesulfonamide?
N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperidin-1-ylethyl)methanesulfonamide has a molecular weight of 445.39 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-piperidin-1-ylethyl)methanesulfonamide is sourced from PubChem (CID 46190708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).