3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide

C26H28ClN5O4S — CID 67322904

IUPAC3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)NCc3cccnc3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C26H28ClN5O4S/c1-37(35,36)22-14-23(31-26(34)20-5-2-6-21(27)13-20)25(30-17-22)32-10-7-18(8-11-32)12-24(33)29-16-19-4-3-9-28-15-19/h2-6,9,13-15,17-18H,7-8,10-12,16H2,1H3,(H,29,33)(H,31,34)
InChIKeyOBXKPLDKQQDDIX-UHFFFAOYSA-N
MW542.06 g/mol
LogP3.71
Rot. Bonds8

About 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide

3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide (PubChem CID 67322904) has the molecular formula C26H28ClN5O4S and a molecular weight of 542.06 g/mol. Its IUPAC name is 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide
PubChem CID67322904
Molecular FormulaC26H28ClN5O4S
Molecular Weight542.06 g/mol
Exact Mass541.16
IUPAC Name3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)NCc3cccnc3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C26H28ClN5O4S/c1-37(35,36)22-14-23(31-26(34)20-5-2-6-21(27)13-20)25(30-17-22)32-10-7-18(8-11-32)12-24(33)29-16-19-4-3-9-28-15-19/h2-6,9,13-15,17-18H,7-8,10-12,16H2,1H3,(H,29,33)(H,31,34)
InChIKeyOBXKPLDKQQDDIX-UHFFFAOYSA-N
XLogP3.71
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.06
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide (CID 67322904) is 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide is CS(=O)(=O)c1cnc(N2CCC(CC(=O)NCc3cccnc3)CC2)c(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?
The InChIKey is OBXKPLDKQQDDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O4S/c1-37(35,36)22-14-23(31-26(34)20-5-2-6-21(27)13-20)25(30-17-22)32-10-7-18(8-11-32)12-24(33)29-16-19-4-3-9-28-15-19/h2-6,9,13-15,17-18H,7-8,10-12,16H2,1H3,(H,29,33)(H,31,34).
What are the key properties of 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?
3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide has a molecular weight of 542.06 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 67322904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).