ethyl 4-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]amino]-2-chlorobenzoate

C25H25ClN2O6S — CID 92682708

IUPACethyl 4-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]amino]-2-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C25H25ClN2O6S/c1-3-33-20-13-11-19(12-14-20)28(35(31,32)21-8-6-5-7-9-21)17-24(29)27-18-10-15-22(23(26)16-18)25(30)34-4-2/h5-16H,3-4,17H2,1-2H3,(H,27,29)
InChIKeyAVNVGXYDIVXQHI-UHFFFAOYSA-N
MW517.00 g/mol
LogP4.75
Rot. Bonds10

About ethyl 4-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]amino]-2-chlorobenzoate

ethyl 4-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]amino]-2-chlorobenzoate (PubChem CID 92682708) has the molecular formula C25H25ClN2O6S and a molecular weight of 517.00 g/mol. Its IUPAC name is ethyl 4-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]amino]-2-chlorobenzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]amino]-2-chlorobenzoate
PubChem CID92682708
Molecular FormulaC25H25ClN2O6S
Molecular Weight517.00 g/mol
Exact Mass516.11
IUPAC Nameethyl 4-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]amino]-2-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C25H25ClN2O6S/c1-3-33-20-13-11-19(12-14-20)28(35(31,32)21-8-6-5-7-9-21)17-24(29)27-18-10-15-22(23(26)16-18)25(30)34-4-2/h5-16H,3-4,17H2,1-2H3,(H,27,29)
InChIKeyAVNVGXYDIVXQHI-UHFFFAOYSA-N
XLogP4.75
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.00
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-2-chlorobenzoate
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ethyl 2-chloro-5-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
CID 43905900
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(4-chlorophenyl)acetamide
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ethyl 4-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]-2-chlorobenzoate
CID 30303931
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(3,5-dichlorophenyl)acetamide
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ethyl 4-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]amino]-2-chlorobenzoate
CID 30304760
ethyl 5-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-chlorobenzoate
CID 28636447
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CID 99946691
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(4-phenoxyphenyl)acetamide
CID 30169662
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(4-ethoxyphenyl)acetamide
CID 1336528
N-(4-bromo-3-chlorophenyl)-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]amino]-2-chlorobenzoate?
The IUPAC name of ethyl 4-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]amino]-2-chlorobenzoate (CID 92682708) is ethyl 4-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]amino]-2-chlorobenzoate.
What is the SMILES notation for ethyl 4-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]amino]-2-chlorobenzoate?
The canonical SMILES for ethyl 4-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]amino]-2-chlorobenzoate is CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccccc2)cc1Cl.
What is the InChIKey of ethyl 4-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]amino]-2-chlorobenzoate?
The InChIKey is AVNVGXYDIVXQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O6S/c1-3-33-20-13-11-19(12-14-20)28(35(31,32)21-8-6-5-7-9-21)17-24(29)27-18-10-15-22(23(26)16-18)25(30)34-4-2/h5-16H,3-4,17H2,1-2H3,(H,27,29).
What are the key properties of ethyl 4-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]amino]-2-chlorobenzoate?
ethyl 4-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]amino]-2-chlorobenzoate has a molecular weight of 517.00 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 92682708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).