1-(benzenesulfonyl)-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide

C23H30N4O4S2 — CID 71710463

IUPAC1-(benzenesulfonyl)-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide
SMILESCSCCC(NC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NCc1ccncc1
InChIInChI=1S/C23H30N4O4S2/c1-32-15-11-21(23(29)25-16-18-9-12-24-13-10-18)26-22(28)19-6-5-14-27(17-19)33(30,31)20-7-3-2-4-8-20/h2-4,7-10,12-13,19,21H,5-6,11,14-17H2,1H3,(H,25,29)(H,26,28)
InChIKeyDGAIUXCWKKCZSH-UHFFFAOYSA-N
MW490.65 g/mol
LogP2.04
Rot. Bonds10

About 1-(benzenesulfonyl)-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide

1-(benzenesulfonyl)-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide (PubChem CID 71710463) has the molecular formula C23H30N4O4S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide
PubChem CID71710463
Molecular FormulaC23H30N4O4S2
Molecular Weight490.65 g/mol
Exact Mass490.17
IUPAC Name1-(benzenesulfonyl)-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide
SMILESCSCCC(NC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NCc1ccncc1
InChIInChI=1S/C23H30N4O4S2/c1-32-15-11-21(23(29)25-16-18-9-12-24-13-10-18)26-22(28)19-6-5-14-27(17-19)33(30,31)20-7-3-2-4-8-20/h2-4,7-10,12-13,19,21H,5-6,11,14-17H2,1H3,(H,25,29)(H,26,28)
InChIKeyDGAIUXCWKKCZSH-UHFFFAOYSA-N
XLogP2.04
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide (CID 71710463) is 1-(benzenesulfonyl)-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide is CSCCC(NC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NCc1ccncc1.
What is the InChIKey of 1-(benzenesulfonyl)-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide?
The InChIKey is DGAIUXCWKKCZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S2/c1-32-15-11-21(23(29)25-16-18-9-12-24-13-10-18)26-22(28)19-6-5-14-27(17-19)33(30,31)20-7-3-2-4-8-20/h2-4,7-10,12-13,19,21H,5-6,11,14-17H2,1H3,(H,25,29)(H,26,28).
What are the key properties of 1-(benzenesulfonyl)-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide?
1-(benzenesulfonyl)-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide has a molecular weight of 490.65 g/mol, XLogP of 2.04, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 71710463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).