(3R)-N-(pyridin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide

C21H27N3O3S — CID 7379275

IUPAC(3R)-N-(pyridin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3cccnc3)C2)c(C)c1
InChIInChI=1S/C21H27N3O3S/c1-15-10-16(2)20(17(3)11-15)28(26,27)24-9-5-7-19(14-24)21(25)23-13-18-6-4-8-22-12-18/h4,6,8,10-12,19H,5,7,9,13-14H2,1-3H3,(H,23,25)/t19-/m1/s1
InChIKeyPBPPYKZGIGTZNY-LJQANCHMSA-N
MW401.53 g/mol
LogP2.72
Rot. Bonds5

About (3R)-N-(pyridin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide

(3R)-N-(pyridin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 7379275) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is (3R)-N-(pyridin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(pyridin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID7379275
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name(3R)-N-(pyridin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3cccnc3)C2)c(C)c1
InChIInChI=1S/C21H27N3O3S/c1-15-10-16(2)20(17(3)11-15)28(26,27)24-9-5-7-19(14-24)21(25)23-13-18-6-4-8-22-12-18/h4,6,8,10-12,19H,5,7,9,13-14H2,1-3H3,(H,23,25)/t19-/m1/s1
InChIKeyPBPPYKZGIGTZNY-LJQANCHMSA-N
XLogP2.72
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 4215035
(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 126392756
(3R)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 126392758
N-[(4-methylphenyl)methyl]-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 3244935
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 3162887
(3R)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 1081627
(3R)-1-(3,4-dimethoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 7420377
ethyl 1-ethyl-2,5-dimethyl-4-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 46365405
(3S)-1-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 92724977
N-propyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 3518998
N-[(4-fluorophenyl)methyl]-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 3242560
(3R)-N-benzyl-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92887391

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(pyridin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-(pyridin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide (CID 7379275) is (3R)-N-(pyridin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(pyridin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(pyridin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide is Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3cccnc3)C2)c(C)c1.
What is the InChIKey of (3R)-N-(pyridin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is PBPPYKZGIGTZNY-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-15-10-16(2)20(17(3)11-15)28(26,27)24-9-5-7-19(14-24)21(25)23-13-18-6-4-8-22-12-18/h4,6,8,10-12,19H,5,7,9,13-14H2,1-3H3,(H,23,25)/t19-/m1/s1.
What are the key properties of (3R)-N-(pyridin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide?
(3R)-N-(pyridin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 401.53 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(pyridin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 7379275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).