methyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]piperidin-3-yl]amino]acetate

C29H26ClN3O6S — CID 10099742

About methyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]piperidin-3-yl]amino]acetate

methyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]piperidin-3-yl]amino]acetate (PubChem CID 10099742) has the molecular formula C29H26ClN3O6S and a molecular weight of 580.06 g/mol. Its IUPAC name is methyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]piperidin-3-yl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]piperidin-3-yl]amino]acetate
• PubChem CID: 10099742
• Molecular Formula: C29H26ClN3O6S
• Molecular Weight: 580.06 g/mol
• Exact Mass: 579.12
• IUPAC Name: methyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]piperidin-3-yl]amino]acetate
• SMILES: COC(=O)CN(C1CCCN(c2ccc(-n3ccccc3=O)cc2)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1
• InChI: InChI=1S/C29H26ClN3O6S/c1-39-28(35)19-33(40(37,38)25-14-8-20-17-22(30)9-7-21(20)18-25)26-5-4-16-32(29(26)36)24-12-10-23(11-13-24)31-15-3-2-6-27(31)34/h2-3,6-15,17-18,26H,4-5,16,19H2,1H3
• InChIKey: XFNFMZGMLMWASG-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 105.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.06
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]piperidin-3-yl]amino]acetate?

The IUPAC name of methyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]piperidin-3-yl]amino]acetate (CID 10099742) is methyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]piperidin-3-yl]amino]acetate.

What is the SMILES notation for methyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]piperidin-3-yl]amino]acetate?

The canonical SMILES for methyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]piperidin-3-yl]amino]acetate is COC(=O)CN(C1CCCN(c2ccc(-n3ccccc3=O)cc2)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1.

What is the InChIKey of methyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]piperidin-3-yl]amino]acetate?

The InChIKey is XFNFMZGMLMWASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O6S/c1-39-28(35)19-33(40(37,38)25-14-8-20-17-22(30)9-7-21(20)18-25)26-5-4-16-32(29(26)36)24-12-10-23(11-13-24)31-15-3-2-6-27(31)34/h2-3,6-15,17-18,26H,4-5,16,19H2,1H3.

What are the key properties of methyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]piperidin-3-yl]amino]acetate?

methyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]piperidin-3-yl]amino]acetate has a molecular weight of 580.06 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(6-chloronaphthalen-2-yl)sulfonyl-[2-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]piperidin-3-yl]amino]acetate is sourced from PubChem (CID 10099742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).