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

C25H31ClN4O5S — CID 77270238

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

3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide (PubChem CID 77270238) has the molecular formula C25H31ClN4O5S and a molecular weight of 535.07 g/mol. Its IUPAC name is 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide
• PubChem CID: 77270238
• Molecular Formula: C25H31ClN4O5S
• Molecular Weight: 535.07 g/mol
• Exact Mass: 534.17
• IUPAC Name: 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide
• SMILES: CS(=O)(=O)c1cnc(N2CCC(CC(=O)NCC3CCCO3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
• InChI: InChI=1S/C25H31ClN4O5S/c1-36(33,34)21-14-22(29-25(32)18-4-2-5-19(26)13-18)24(28-16-21)30-9-7-17(8-10-30)12-23(31)27-15-20-6-3-11-35-20/h2,4-5,13-14,16-17,20H,3,6-12,15H2,1H3,(H,27,31)(H,29,32)
• InChIKey: MFMDPHPLOKQGKC-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.07
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?

The IUPAC name of 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide (CID 77270238) is 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide.

What is the SMILES notation for 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?

The canonical SMILES for 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide is CS(=O)(=O)c1cnc(N2CCC(CC(=O)NCC3CCCO3)CC2)c(NC(=O)c2cccc(Cl)c2)c1.

What is the InChIKey of 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?

The InChIKey is MFMDPHPLOKQGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O5S/c1-36(33,34)21-14-22(29-25(32)18-4-2-5-19(26)13-18)24(28-16-21)30-9-7-17(8-10-30)12-23(31)27-15-20-6-3-11-35-20/h2,4-5,13-14,16-17,20H,3,6-12,15H2,1H3,(H,27,31)(H,29,32).

What are the key properties of 3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide?

3-chloro-N-[5-methylsulfonyl-2-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide has a molecular weight of 535.07 g/mol, XLogP of 3.29, 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-(oxolan-2-ylmethylamino)ethyl]piperidin-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 77270238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).