2-(1-ethylsulfonylpiperidin-4-yl)-6-methyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide

C22H29N3O3S — CID 46068585

IUPAC2-(1-ethylsulfonylpiperidin-4-yl)-6-methyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC(c2nc(C)ccc2C(=O)NCc2ccc(C)cc2)CC1
InChIInChI=1S/C22H29N3O3S/c1-4-29(27,28)25-13-11-19(12-14-25)21-20(10-7-17(3)24-21)22(26)23-15-18-8-5-16(2)6-9-18/h5-10,19H,4,11-15H2,1-3H3,(H,23,26)
InChIKeyIVXMTBOJYXVEIR-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.16
Rot. Bonds6

About 2-(1-ethylsulfonylpiperidin-4-yl)-6-methyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide

2-(1-ethylsulfonylpiperidin-4-yl)-6-methyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide (PubChem CID 46068585) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-(1-ethylsulfonylpiperidin-4-yl)-6-methyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(1-ethylsulfonylpiperidin-4-yl)-6-methyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
PubChem CID46068585
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name2-(1-ethylsulfonylpiperidin-4-yl)-6-methyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC(c2nc(C)ccc2C(=O)NCc2ccc(C)cc2)CC1
InChIInChI=1S/C22H29N3O3S/c1-4-29(27,28)25-13-11-19(12-14-25)21-20(10-7-17(3)24-21)22(26)23-15-18-8-5-16(2)6-9-18/h5-10,19H,4,11-15H2,1-3H3,(H,23,26)
InChIKeyIVXMTBOJYXVEIR-UHFFFAOYSA-N
XLogP3.16
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylsulfonylpiperidin-4-yl)-6-methyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-(1-ethylsulfonylpiperidin-4-yl)-6-methyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide (CID 46068585) is 2-(1-ethylsulfonylpiperidin-4-yl)-6-methyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(1-ethylsulfonylpiperidin-4-yl)-6-methyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(1-ethylsulfonylpiperidin-4-yl)-6-methyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide is CCS(=O)(=O)N1CCC(c2nc(C)ccc2C(=O)NCc2ccc(C)cc2)CC1.
What is the InChIKey of 2-(1-ethylsulfonylpiperidin-4-yl)-6-methyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide?
The InChIKey is IVXMTBOJYXVEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-4-29(27,28)25-13-11-19(12-14-25)21-20(10-7-17(3)24-21)22(26)23-15-18-8-5-16(2)6-9-18/h5-10,19H,4,11-15H2,1-3H3,(H,23,26).
What are the key properties of 2-(1-ethylsulfonylpiperidin-4-yl)-6-methyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide?
2-(1-ethylsulfonylpiperidin-4-yl)-6-methyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide has a molecular weight of 415.56 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylsulfonylpiperidin-4-yl)-6-methyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 46068585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).