1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

C21H27N3O4S — CID 3162887

IUPAC1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3cccnc3)C2)cc1C
InChIInChI=1S/C21H27N3O4S/c1-3-28-20-9-8-19(12-16(20)2)29(26,27)24-11-5-7-18(15-24)21(25)23-14-17-6-4-10-22-13-17/h4,6,8-10,12-13,18H,3,5,7,11,14-15H2,1-2H3,(H,23,25)
InChIKeyFZJGQNRLMOJAFP-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.51
Rot. Bonds7

About 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide (PubChem CID 3162887) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
PubChem CID3162887
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3cccnc3)C2)cc1C
InChIInChI=1S/C21H27N3O4S/c1-3-28-20-9-8-19(12-16(20)2)29(26,27)24-11-5-7-18(15-24)21(25)23-14-17-6-4-10-22-13-17/h4,6,8-10,12-13,18H,3,5,7,11,14-15H2,1-2H3,(H,23,25)
InChIKeyFZJGQNRLMOJAFP-UHFFFAOYSA-N
XLogP2.51
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(3,4-dimethoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 7420377
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 28550467
(3R)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 1081627
[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7393870
(3R)-N-(pyridin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 7379275
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 6495109
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133155297
(3R)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 126392758
(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 126392756
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 3162885
1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 2985818
N-[(4-methylphenyl)methyl]-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 3244935

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide (CID 3162887) is 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide is CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3cccnc3)C2)cc1C.
What is the InChIKey of 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide?
The InChIKey is FZJGQNRLMOJAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-3-28-20-9-8-19(12-16(20)2)29(26,27)24-11-5-7-18(15-24)21(25)23-14-17-6-4-10-22-13-17/h4,6,8-10,12-13,18H,3,5,7,11,14-15H2,1-2H3,(H,23,25).
What are the key properties of 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide?
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide has a molecular weight of 417.53 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 3162887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).