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

C21H20ClF3N2O5S — CID 68623347

IUPACmethyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CN(C2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C21H20ClF3N2O5S/c1-32-20(29)13-2-3-14(17(23)10-13)12-27(18-11-21(24,25)8-9-26-19(18)28)33(30,31)16-6-4-15(22)5-7-16/h2-7,10,18H,8-9,11-12H2,1H3,(H,26,28)
InChIKeyPOJNZDJQXMWZSX-UHFFFAOYSA-N
MW504.91 g/mol
LogP3.37
Rot. Bonds6

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

methyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate (PubChem CID 68623347) has the molecular formula C21H20ClF3N2O5S and a molecular weight of 504.91 g/mol. Its IUPAC name is methyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate
PubChem CID68623347
Molecular FormulaC21H20ClF3N2O5S
Molecular Weight504.91 g/mol
Exact Mass504.07
IUPAC Namemethyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CN(C2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C21H20ClF3N2O5S/c1-32-20(29)13-2-3-14(17(23)10-13)12-27(18-11-21(24,25)8-9-26-19(18)28)33(30,31)16-6-4-15(22)5-7-16/h2-7,10,18H,8-9,11-12H2,1H3,(H,26,28)
InChIKeyPOJNZDJQXMWZSX-UHFFFAOYSA-N
XLogP3.37
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.91
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate (CID 68623347) is methyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate is COC(=O)c1ccc(CN(C2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of methyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate?
The InChIKey is POJNZDJQXMWZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O5S/c1-32-20(29)13-2-3-14(17(23)10-13)12-27(18-11-21(24,25)8-9-26-19(18)28)33(30,31)16-6-4-15(22)5-7-16/h2-7,10,18H,8-9,11-12H2,1H3,(H,26,28).
What are the key properties of methyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate?
methyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate has a molecular weight of 504.91 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]-3-fluorobenzoate is sourced from PubChem (CID 68623347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).