ethyl 4-[[2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate

C20H24N2O7S — CID 45371787

IUPACethyl 4-[[2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C20H24N2O7S/c1-5-29-20(24)14-6-8-15(9-7-14)21-19(23)13-22(2)30(25,26)18-12-16(27-3)10-11-17(18)28-4/h6-12H,5,13H2,1-4H3,(H,21,23)
InChIKeySPAXROIKIVKIJL-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.14
Rot. Bonds9

About ethyl 4-[[2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate

ethyl 4-[[2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate (PubChem CID 45371787) has the molecular formula C20H24N2O7S and a molecular weight of 436.49 g/mol. Its IUPAC name is ethyl 4-[[2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
PubChem CID45371787
Molecular FormulaC20H24N2O7S
Molecular Weight436.49 g/mol
Exact Mass436.13
IUPAC Nameethyl 4-[[2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C20H24N2O7S/c1-5-29-20(24)14-6-8-15(9-7-14)21-19(23)13-22(2)30(25,26)18-12-16(27-3)10-11-17(18)28-4/h6-12H,5,13H2,1-4H3,(H,21,23)
InChIKeySPAXROIKIVKIJL-UHFFFAOYSA-N
XLogP2.14
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 4-[[2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45373374
N-(4-ethoxyphenyl)-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide
CID 2989117
methyl 4-[[2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45373356
ethyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45373125
2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 45371745
2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]-N-methylacetamide
CID 27001573
N-(3-chloro-4-fluorophenyl)-2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 1022058
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 2219300
N-[3,5-bis(trifluoromethyl)phenyl]-2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 100796945
methyl 4-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]amino]benzoate
CID 126383816
2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 32945132
ethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 2197414

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate (CID 45371787) is ethyl 4-[[2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(OC)ccc2OC)cc1.
What is the InChIKey of ethyl 4-[[2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
The InChIKey is SPAXROIKIVKIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7S/c1-5-29-20(24)14-6-8-15(9-7-14)21-19(23)13-22(2)30(25,26)18-12-16(27-3)10-11-17(18)28-4/h6-12H,5,13H2,1-4H3,(H,21,23).
What are the key properties of ethyl 4-[[2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
ethyl 4-[[2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate has a molecular weight of 436.49 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate is sourced from PubChem (CID 45371787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).