methyl 3-[4-[(3,4-dimethoxyphenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]phenyl]propanoate

C25H32N2O7S — CID 11420739

IUPACmethyl 3-[4-[(3,4-dimethoxyphenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(S(=O)(=O)N(Cc2ccc(OC)c(OC)c2)C2CCCCNC2=O)cc1
InChIInChI=1S/C25H32N2O7S/c1-32-22-13-9-19(16-23(22)33-2)17-27(21-6-4-5-15-26-25(21)29)35(30,31)20-11-7-18(8-12-20)10-14-24(28)34-3/h7-9,11-13,16,21H,4-6,10,14-15,17H2,1-3H3,(H,26,29)
InChIKeyUJPVMVUBSWYJJY-UHFFFAOYSA-N
MW504.61 g/mol
LogP2.67
Rot. Bonds10

About methyl 3-[4-[(3,4-dimethoxyphenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]phenyl]propanoate

methyl 3-[4-[(3,4-dimethoxyphenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]phenyl]propanoate (PubChem CID 11420739) has the molecular formula C25H32N2O7S and a molecular weight of 504.61 g/mol. Its IUPAC name is methyl 3-[4-[(3,4-dimethoxyphenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(3,4-dimethoxyphenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]phenyl]propanoate
PubChem CID11420739
Molecular FormulaC25H32N2O7S
Molecular Weight504.61 g/mol
Exact Mass504.19
IUPAC Namemethyl 3-[4-[(3,4-dimethoxyphenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(S(=O)(=O)N(Cc2ccc(OC)c(OC)c2)C2CCCCNC2=O)cc1
InChIInChI=1S/C25H32N2O7S/c1-32-22-13-9-19(16-23(22)33-2)17-27(21-6-4-5-15-26-25(21)29)35(30,31)20-11-7-18(8-12-20)10-14-24(28)34-3/h7-9,11-13,16,21H,4-6,10,14-15,17H2,1-3H3,(H,26,29)
InChIKeyUJPVMVUBSWYJJY-UHFFFAOYSA-N
XLogP2.67
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]propanoate
CID 69489407
methyl 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoate
CID 69489403
N-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenylbenzenesulfonamide
CID 11202740
N-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenoxybenzenesulfonamide
CID 11237553
methyl 4-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]butanoate
CID 69489722
3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 11155557
4-chloro-N-[(4-chloro-3-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 69491384
4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 11691584
N-[(3,4-dimethoxyphenyl)methyl]-3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide;N-[(3,4-dimethoxyphenyl)methyl]-4-(2-methylbutan-2-yl)-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 162198980
4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455131
methyl 3-[4-[[(4-chlorophenyl)sulfonyl-(5,5-difluoro-2-oxoazepan-3-yl)amino]methyl]phenyl]propanoate
CID 68623748
methyl 6-[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]hexanoate
CID 11339426

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(3,4-dimethoxyphenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[(3,4-dimethoxyphenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]phenyl]propanoate (CID 11420739) is methyl 3-[4-[(3,4-dimethoxyphenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[(3,4-dimethoxyphenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[(3,4-dimethoxyphenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]phenyl]propanoate is COC(=O)CCc1ccc(S(=O)(=O)N(Cc2ccc(OC)c(OC)c2)C2CCCCNC2=O)cc1.
What is the InChIKey of methyl 3-[4-[(3,4-dimethoxyphenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]phenyl]propanoate?
The InChIKey is UJPVMVUBSWYJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O7S/c1-32-22-13-9-19(16-23(22)33-2)17-27(21-6-4-5-15-26-25(21)29)35(30,31)20-11-7-18(8-12-20)10-14-24(28)34-3/h7-9,11-13,16,21H,4-6,10,14-15,17H2,1-3H3,(H,26,29).
What are the key properties of methyl 3-[4-[(3,4-dimethoxyphenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]phenyl]propanoate?
methyl 3-[4-[(3,4-dimethoxyphenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]phenyl]propanoate has a molecular weight of 504.61 g/mol, XLogP of 2.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(3,4-dimethoxyphenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]phenyl]propanoate is sourced from PubChem (CID 11420739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).