ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate

C27H29ClN2O8S — CID 99946691

IUPACethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)ccc1Cl
InChIInChI=1S/C27H29ClN2O8S/c1-5-37-20-10-8-19(9-11-20)30(39(33,34)21-12-14-24(35-3)25(16-21)36-4)17-26(31)29-18-7-13-23(28)22(15-18)27(32)38-6-2/h7-16H,5-6,17H2,1-4H3,(H,29,31)
InChIKeyBIBMWIPSEJNUKL-UHFFFAOYSA-N
MW577.06 g/mol
LogP4.77
Rot. Bonds12

About ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate

ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate (PubChem CID 99946691) has the molecular formula C27H29ClN2O8S and a molecular weight of 577.06 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
PubChem CID99946691
Molecular FormulaC27H29ClN2O8S
Molecular Weight577.06 g/mol
Exact Mass576.13
IUPAC Nameethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)ccc1Cl
InChIInChI=1S/C27H29ClN2O8S/c1-5-37-20-10-8-19(9-11-20)30(39(33,34)21-12-14-24(35-3)25(16-21)36-4)17-26(31)29-18-7-13-23(28)22(15-18)27(32)38-6-2/h7-16H,5-6,17H2,1-4H3,(H,29,31)
InChIKeyBIBMWIPSEJNUKL-UHFFFAOYSA-N
XLogP4.77
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.06
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate
CID 46778032
ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate
CID 99951269
ethyl 2-chloro-5-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
CID 43905900
ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
CID 126033400
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(4-ethoxyphenyl)acetamide
CID 53280603
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(3,4-dimethylphenyl)acetamide
CID 53280565
ethyl 5-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-2-chlorobenzoate
CID 46764538
methyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
CID 2958057
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(3-methoxyphenyl)acetamide
CID 53280585
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 1129944
ethyl 4-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]amino]-2-chlorobenzoate
CID 92682708
methyl 2-chloro-5-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 21371829

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate (CID 99946691) is ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate?
The InChIKey is BIBMWIPSEJNUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O8S/c1-5-37-20-10-8-19(9-11-20)30(39(33,34)21-12-14-24(35-3)25(16-21)36-4)17-26(31)29-18-7-13-23(28)22(15-18)27(32)38-6-2/h7-16H,5-6,17H2,1-4H3,(H,29,31).
What are the key properties of ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate?
ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate has a molecular weight of 577.06 g/mol, XLogP of 4.77, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate is sourced from PubChem (CID 99946691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).