N-[2-[4-[2-[3-(6-bromo-3-pyridinyl)propylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide

C28H31BrClN5O4S — CID 87355519

About N-[2-[4-[2-[3-(6-bromo-3-pyridinyl)propylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide

N-[2-[4-[2-[3-(6-bromo-3-pyridinyl)propylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide (PubChem CID 87355519) has the molecular formula C28H31BrClN5O4S and a molecular weight of 649.01 g/mol. Its IUPAC name is N-[2-[4-[2-[3-(6-bromo-3-pyridinyl)propylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide.

Molecular Properties

• Compound Name: N-[2-[4-[2-[3-(6-bromo-3-pyridinyl)propylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide
• PubChem CID: 87355519
• Molecular Formula: C28H31BrClN5O4S
• Molecular Weight: 649.01 g/mol
• Exact Mass: 647.10
• IUPAC Name: N-[2-[4-[2-[3-(6-bromo-3-pyridinyl)propylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide
• SMILES: CS(=O)(=O)c1cnc(N2CCC(CC(=O)NCCCc3ccc(Br)nc3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
• InChI: InChI=1S/C28H31BrClN5O4S/c1-40(38,39)23-16-24(34-28(37)21-5-2-6-22(30)15-21)27(33-18-23)35-12-9-19(10-13-35)14-26(36)31-11-3-4-20-7-8-25(29)32-17-20/h2,5-8,15-19H,3-4,9-14H2,1H3,(H,31,36)(H,34,37)
• InChIKey: UWMGLBIYVWXDNA-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.01
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[3-(6-bromo-3-pyridinyl)propylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide?

The IUPAC name of N-[2-[4-[2-[3-(6-bromo-3-pyridinyl)propylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide (CID 87355519) is N-[2-[4-[2-[3-(6-bromo-3-pyridinyl)propylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide.

What is the SMILES notation for N-[2-[4-[2-[3-(6-bromo-3-pyridinyl)propylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide?

The canonical SMILES for N-[2-[4-[2-[3-(6-bromo-3-pyridinyl)propylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide is CS(=O)(=O)c1cnc(N2CCC(CC(=O)NCCCc3ccc(Br)nc3)CC2)c(NC(=O)c2cccc(Cl)c2)c1.

What is the InChIKey of N-[2-[4-[2-[3-(6-bromo-3-pyridinyl)propylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide?

The InChIKey is UWMGLBIYVWXDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrClN5O4S/c1-40(38,39)23-16-24(34-28(37)21-5-2-6-22(30)15-21)27(33-18-23)35-12-9-19(10-13-35)14-26(36)31-11-3-4-20-7-8-25(29)32-17-20/h2,5-8,15-19H,3-4,9-14H2,1H3,(H,31,36)(H,34,37).

What are the key properties of N-[2-[4-[2-[3-(6-bromo-3-pyridinyl)propylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide?

N-[2-[4-[2-[3-(6-bromo-3-pyridinyl)propylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide has a molecular weight of 649.01 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[2-[3-(6-bromo-3-pyridinyl)propylamino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide is sourced from PubChem (CID 87355519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).