methyl 3-[4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]phenyl]propanoate

C23H25ClF2N2O5S — CID 68623748

About methyl 3-[4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]phenyl]propanoate

methyl 3-[4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]phenyl]propanoate (PubChem CID 68623748) has the molecular formula C23H25ClF2N2O5S and a molecular weight of 514.98 g/mol. Its IUPAC name is methyl 3-[4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]phenyl]propanoate
• PubChem CID: 68623748
• Molecular Formula: C23H25ClF2N2O5S
• Molecular Weight: 514.98 g/mol
• Exact Mass: 514.11
• IUPAC Name: methyl 3-[4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]phenyl]propanoate
• SMILES: COC(=O)CCc1ccc(CN(C2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C23H25ClF2N2O5S/c1-33-21(29)11-6-16-2-4-17(5-3-16)15-28(20-14-23(25,26)12-13-27-22(20)30)34(31,32)19-9-7-18(24)8-10-19/h2-5,7-10,20H,6,11-15H2,1H3,(H,27,30)
• InChIKey: YFEVWQKEUKPLHP-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.98
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]phenyl]propanoate?

The IUPAC name of methyl 3-[4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]phenyl]propanoate (CID 68623748) is methyl 3-[4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]phenyl]propanoate.

What is the SMILES notation for methyl 3-[4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]phenyl]propanoate?

The canonical SMILES for methyl 3-[4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]phenyl]propanoate is COC(=O)CCc1ccc(CN(C2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.

What is the InChIKey of methyl 3-[4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]phenyl]propanoate?

The InChIKey is YFEVWQKEUKPLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2N2O5S/c1-33-21(29)11-6-16-2-4-17(5-3-16)15-28(20-14-23(25,26)12-13-27-22(20)30)34(31,32)19-9-7-18(24)8-10-19/h2-5,7-10,20H,6,11-15H2,1H3,(H,27,30).

What are the key properties of methyl 3-[4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]phenyl]propanoate?

methyl 3-[4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]phenyl]propanoate has a molecular weight of 514.98 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]phenyl]propanoate is sourced from PubChem (CID 68623748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).