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

C23H27ClN2O5S — CID 69489403

IUPACmethyl 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H27ClN2O5S/c1-31-22(27)14-9-17-5-7-18(8-6-17)16-26(21-4-2-3-15-25-23(21)28)32(29,30)20-12-10-19(24)11-13-20/h5-8,10-13,21H,2-4,9,14-16H2,1H3,(H,25,28)/t21-/m1/s1
InChIKeyFIGMKRYYPUBHLZ-OAQYLSRUSA-N
MW479.00 g/mol
LogP3.31
Rot. Bonds8

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

methyl 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoate (PubChem CID 69489403) has the molecular formula C23H27ClN2O5S and a molecular weight of 479.00 g/mol. Its IUPAC name is methyl 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoate
PubChem CID69489403
Molecular FormulaC23H27ClN2O5S
Molecular Weight479.00 g/mol
Exact Mass478.13
IUPAC Namemethyl 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H27ClN2O5S/c1-31-22(27)14-9-17-5-7-18(8-6-17)16-26(21-4-2-3-15-25-23(21)28)32(29,30)20-12-10-19(24)11-13-20/h5-8,10-13,21H,2-4,9,14-16H2,1H3,(H,25,28)/t21-/m1/s1
InChIKeyFIGMKRYYPUBHLZ-OAQYLSRUSA-N
XLogP3.31
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoate with MolForge

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Related Compounds

methyl 3-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]propanoate
CID 69489407
methyl 4-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]butanoate
CID 69489722
methyl 3-[4-[(3,4-dimethoxyphenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]phenyl]propanoate
CID 11420739
methyl 3-[4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]phenyl]propanoate
CID 68623748
2-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]acetic acid
CID 69491012
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propan-2-ylbenzamide
CID 54583683
4-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 69489047
4-chloro-N-[[4-(chloromethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67196178
methyl 6-[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]hexanoate
CID 11339426
4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzamide
CID 18455227
ethyl 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoate
CID 69491345
N-[(4-aminophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455495

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoate (CID 69489403) is methyl 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoate is COC(=O)CCc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoate?
The InChIKey is FIGMKRYYPUBHLZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H27ClN2O5S/c1-31-22(27)14-9-17-5-7-18(8-6-17)16-26(21-4-2-3-15-25-23(21)28)32(29,30)20-12-10-19(24)11-13-20/h5-8,10-13,21H,2-4,9,14-16H2,1H3,(H,25,28)/t21-/m1/s1.
What are the key properties of methyl 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoate?
methyl 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoate has a molecular weight of 479.00 g/mol, XLogP of 3.31, 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-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoate is sourced from PubChem (CID 69489403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).