N-benzyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide

C22H28N2O3S — CID 21372902

IUPACN-benzyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C22H28N2O3S/c1-16-13-17(2)21(18(3)14-16)28(26,27)24-11-9-20(10-12-24)22(25)23-15-19-7-5-4-6-8-19/h4-8,13-14,20H,9-12,15H2,1-3H3,(H,23,25)
InChIKeyXHFWYNDTVUIGPB-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.33
Rot. Bonds5

About N-benzyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide

N-benzyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 21372902) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is N-benzyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID21372902
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC NameN-benzyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C22H28N2O3S/c1-16-13-17(2)21(18(3)14-16)28(26,27)24-11-9-20(10-12-24)22(25)23-15-19-7-5-4-6-8-19/h4-8,13-14,20H,9-12,15H2,1-3H3,(H,23,25)
InChIKeyXHFWYNDTVUIGPB-UHFFFAOYSA-N
XLogP3.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-benzyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide (CID 21372902) is N-benzyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-benzyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide is Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3)CC2)c(C)c1.
What is the InChIKey of N-benzyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is XHFWYNDTVUIGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-16-13-17(2)21(18(3)14-16)28(26,27)24-11-9-20(10-12-24)22(25)23-15-19-7-5-4-6-8-19/h4-8,13-14,20H,9-12,15H2,1-3H3,(H,23,25).
What are the key properties of N-benzyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide?
N-benzyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 400.54 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 21372902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).