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

C24H29N3O3S — CID 55864228

IUPACN-benzyl-N-(cyanomethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N(CC#N)Cc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C24H29N3O3S/c1-18-15-19(2)23(20(3)16-18)31(29,30)27-12-9-22(10-13-27)24(28)26(14-11-25)17-21-7-5-4-6-8-21/h4-8,15-16,22H,9-10,12-14,17H2,1-3H3
InChIKeyLWPKDXADBXWAJC-UHFFFAOYSA-N
MW439.58 g/mol
LogP3.56
Rot. Bonds6

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

N-benzyl-N-(cyanomethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 55864228) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is N-benzyl-N-(cyanomethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(cyanomethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID55864228
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC NameN-benzyl-N-(cyanomethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N(CC#N)Cc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C24H29N3O3S/c1-18-15-19(2)23(20(3)16-18)31(29,30)27-12-9-22(10-13-27)24(28)26(14-11-25)17-21-7-5-4-6-8-21/h4-8,15-16,22H,9-10,12-14,17H2,1-3H3
InChIKeyLWPKDXADBXWAJC-UHFFFAOYSA-N
XLogP3.56
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-N-ethyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 52572588
N-benzyl-N-(cyanomethyl)cyclopropanecarboxamide
CID 61035902
[2-[benzyl(methyl)amino]-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 41150745
(3R)-N-benzyl-N-(cyanomethyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 94537667
1-(benzenesulfonyl)-N-benzyl-N-ethylpiperidine-4-carboxamide
CID 26415263
N-benzyl-1-(2,6-dichlorophenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 27826689
N-benzyl-N-methyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 5110733
N-methyl-N-(2-phenoxyethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 27740937
1-(benzenesulfonyl)-N-benzyl-N-propylpiperidine-4-carboxamide
CID 26292200
N-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 15992054
N-benzyl-N-(cyanomethyl)pyrrolidine-3-carboxamide
CID 63005731
N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 46580296

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(cyanomethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-benzyl-N-(cyanomethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide (CID 55864228) is N-benzyl-N-(cyanomethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-N-(cyanomethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-benzyl-N-(cyanomethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide is Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N(CC#N)Cc3ccccc3)CC2)c(C)c1.
What is the InChIKey of N-benzyl-N-(cyanomethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is LWPKDXADBXWAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-18-15-19(2)23(20(3)16-18)31(29,30)27-12-9-22(10-13-27)24(28)26(14-11-25)17-21-7-5-4-6-8-21/h4-8,15-16,22H,9-10,12-14,17H2,1-3H3.
What are the key properties of N-benzyl-N-(cyanomethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide?
N-benzyl-N-(cyanomethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 439.58 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(cyanomethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 55864228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).