methyl 2-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]amino]-4,5-dimethoxybenzoate

C21H25ClN2O8S — CID 92645730

IUPACmethyl 2-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]amino]-4,5-dimethoxybenzoate
SMILESCCN(CC(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C21H25ClN2O8S/c1-6-24(33(27,28)13-7-8-17(29-2)15(22)9-13)12-20(25)23-16-11-19(31-4)18(30-3)10-14(16)21(26)32-5/h7-11H,6,12H2,1-5H3,(H,23,25)
InChIKeyZCZOMHVWGVMQJR-UHFFFAOYSA-N
MW500.96 g/mol
LogP2.80
Rot. Bonds10

About methyl 2-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]amino]-4,5-dimethoxybenzoate

methyl 2-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]amino]-4,5-dimethoxybenzoate (PubChem CID 92645730) has the molecular formula C21H25ClN2O8S and a molecular weight of 500.96 g/mol. Its IUPAC name is methyl 2-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]amino]-4,5-dimethoxybenzoate
PubChem CID92645730
Molecular FormulaC21H25ClN2O8S
Molecular Weight500.96 g/mol
Exact Mass500.10
IUPAC Namemethyl 2-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]amino]-4,5-dimethoxybenzoate
SMILESCCN(CC(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C21H25ClN2O8S/c1-6-24(33(27,28)13-7-8-17(29-2)15(22)9-13)12-20(25)23-16-11-19(31-4)18(30-3)10-14(16)21(26)32-5/h7-11H,6,12H2,1-5H3,(H,23,25)
InChIKeyZCZOMHVWGVMQJR-UHFFFAOYSA-N
XLogP2.80
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.96
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]amino]-4,5-dimethoxybenzoate with MolForge

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Related Compounds

2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 92645661
2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-(2,2-dimethylpropyl)acetamide
CID 100797099
2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[(2R)-pentan-2-yl]acetamide
CID 92645712
2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 100797095
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-(2-ethoxyphenyl)acetamide
CID 45373932
2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-cyclohexylacetamide
CID 92645599
methyl 2-[[2-[benzenesulfonyl(2-phenylethyl)amino]acetyl]amino]-4,5-dimethoxybenzoate
CID 45372802
methyl 2-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate
CID 2235771
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-(4-chloro-2-methylphenyl)acetamide
CID 45373911
2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide
CID 100798613
N-(5-chloro-2-methoxyphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide
CID 45373402
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide
CID 100798092

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]amino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]amino]-4,5-dimethoxybenzoate (CID 92645730) is methyl 2-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]amino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]amino]-4,5-dimethoxybenzoate is CCN(CC(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccc(OC)c(Cl)c1.
What is the InChIKey of methyl 2-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]amino]-4,5-dimethoxybenzoate?
The InChIKey is ZCZOMHVWGVMQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O8S/c1-6-24(33(27,28)13-7-8-17(29-2)15(22)9-13)12-20(25)23-16-11-19(31-4)18(30-3)10-14(16)21(26)32-5/h7-11H,6,12H2,1-5H3,(H,23,25).
What are the key properties of methyl 2-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]amino]-4,5-dimethoxybenzoate?
methyl 2-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]amino]-4,5-dimethoxybenzoate has a molecular weight of 500.96 g/mol, XLogP of 2.80, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 92645730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).