N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide

C22H26ClFN2O3S — CID 44591963

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3c(F)cccc3Cl)CC2)c(C)c1
InChIInChI=1S/C22H26ClFN2O3S/c1-14-11-15(2)21(16(3)12-14)30(28,29)26-9-7-17(8-10-26)22(27)25-13-18-19(23)5-4-6-20(18)24/h4-6,11-12,17H,7-10,13H2,1-3H3,(H,25,27)
InChIKeyTUFMAQWZKKUEBL-UHFFFAOYSA-N
MW452.98 g/mol
LogP4.12
Rot. Bonds5

About N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide

N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 44591963) has the molecular formula C22H26ClFN2O3S and a molecular weight of 452.98 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID44591963
Molecular FormulaC22H26ClFN2O3S
Molecular Weight452.98 g/mol
Exact Mass452.13
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3c(F)cccc3Cl)CC2)c(C)c1
InChIInChI=1S/C22H26ClFN2O3S/c1-14-11-15(2)21(16(3)12-14)30(28,29)26-9-7-17(8-10-26)22(27)25-13-18-19(23)5-4-6-20(18)24/h4-6,11-12,17H,7-10,13H2,1-3H3,(H,25,27)
InChIKeyTUFMAQWZKKUEBL-UHFFFAOYSA-N
XLogP4.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.98
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide (CID 44591963) is N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide is Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3c(F)cccc3Cl)CC2)c(C)c1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is TUFMAQWZKKUEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2O3S/c1-14-11-15(2)21(16(3)12-14)30(28,29)26-9-7-17(8-10-26)22(27)25-13-18-19(23)5-4-6-20(18)24/h4-6,11-12,17H,7-10,13H2,1-3H3,(H,25,27).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide?
N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 452.98 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 44591963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).