methyl 2-[[2-[benzenesulfonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethoxybenzoate

C26H28N2O7S — CID 45372802

IUPACmethyl 2-[[2-[benzenesulfonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H28N2O7S/c1-33-23-16-21(26(30)35-3)22(17-24(23)34-2)27-25(29)18-28(15-14-19-10-6-4-7-11-19)36(31,32)20-12-8-5-9-13-20/h4-13,16-17H,14-15,18H2,1-3H3,(H,27,29)
InChIKeyGGINEBBNNSPGGA-UHFFFAOYSA-N
MW512.58 g/mol
LogP3.36
Rot. Bonds11

About methyl 2-[[2-[benzenesulfonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethoxybenzoate

methyl 2-[[2-[benzenesulfonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethoxybenzoate (PubChem CID 45372802) has the molecular formula C26H28N2O7S and a molecular weight of 512.58 g/mol. Its IUPAC name is methyl 2-[[2-[benzenesulfonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[benzenesulfonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethoxybenzoate
PubChem CID45372802
Molecular FormulaC26H28N2O7S
Molecular Weight512.58 g/mol
Exact Mass512.16
IUPAC Namemethyl 2-[[2-[benzenesulfonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H28N2O7S/c1-33-23-16-21(26(30)35-3)22(17-24(23)34-2)27-25(29)18-28(15-14-19-10-6-4-7-11-19)36(31,32)20-12-8-5-9-13-20/h4-13,16-17H,14-15,18H2,1-3H3,(H,27,29)
InChIKeyGGINEBBNNSPGGA-UHFFFAOYSA-N
XLogP3.36
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[benzenesulfonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethoxybenzoate with MolForge

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Related Compounds

methyl 2-[[2-[benzenesulfonyl(cyclohexyl)amino]acetyl]amino]-4,5-dimethoxybenzoate
CID 45372813
N-(2,5-difluorophenyl)-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 28544285
2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide
CID 100791458
N-(2-bromophenyl)-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 1360434
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 92511644
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 43871620
methyl 2-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]amino]-4,5-dimethoxybenzoate
CID 92645730
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 92511648
2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-(2,4-dimethoxyphenyl)acetamide
CID 126395903
N-(4-butylphenyl)-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 126395918
N-(3-chlorophenyl)-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 3642012
2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-(2,4-dimethylphenyl)acetamide
CID 3295282

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[benzenesulfonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[[2-[benzenesulfonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethoxybenzoate (CID 45372802) is methyl 2-[[2-[benzenesulfonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[[2-[benzenesulfonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[[2-[benzenesulfonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-[[2-[benzenesulfonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethoxybenzoate?
The InChIKey is GGINEBBNNSPGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O7S/c1-33-23-16-21(26(30)35-3)22(17-24(23)34-2)27-25(29)18-28(15-14-19-10-6-4-7-11-19)36(31,32)20-12-8-5-9-13-20/h4-13,16-17H,14-15,18H2,1-3H3,(H,27,29).
What are the key properties of methyl 2-[[2-[benzenesulfonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethoxybenzoate?
methyl 2-[[2-[benzenesulfonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethoxybenzoate has a molecular weight of 512.58 g/mol, XLogP of 3.36, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[benzenesulfonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 45372802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).