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

C27H29ClN2O7S — CID 99951269

IUPACethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)ccc1Cl
InChIInChI=1S/C27H29ClN2O7S/c1-6-37-27(32)22-14-19(7-9-23(22)28)29-26(31)16-30(20-12-17(2)11-18(3)13-20)38(33,34)21-8-10-24(35-4)25(15-21)36-5/h7-15H,6,16H2,1-5H3,(H,29,31)
InChIKeyKTBPZDHCDRXJJZ-UHFFFAOYSA-N
MW561.06 g/mol
LogP4.98
Rot. Bonds10

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

ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate (PubChem CID 99951269) has the molecular formula C27H29ClN2O7S and a molecular weight of 561.06 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate
PubChem CID99951269
Molecular FormulaC27H29ClN2O7S
Molecular Weight561.06 g/mol
Exact Mass560.14
IUPAC Nameethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)ccc1Cl
InChIInChI=1S/C27H29ClN2O7S/c1-6-37-27(32)22-14-19(7-9-23(22)28)29-26(31)16-30(20-12-17(2)11-18(3)13-20)38(33,34)21-8-10-24(35-4)25(15-21)36-5/h7-15H,6,16H2,1-5H3,(H,29,31)
InChIKeyKTBPZDHCDRXJJZ-UHFFFAOYSA-N
XLogP4.98
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.06
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-4-ethoxyanilino)acetyl]amino]benzoate
CID 99946691
ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate
CID 1353694
ethyl 5-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-2-chlorobenzoate
CID 46764538
ethyl 2-chloro-5-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 99952351
methyl 2-chloro-5-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 21371829
ethyl 2-chloro-5-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30306211
2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-naphthalen-2-ylacetamide
CID 1357139
ethyl 2-chloro-5-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 30398314
ethyl 5-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate
CID 43902060
ethyl 2-chloro-5-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 92671753
N-(3,5-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)-3,4-dimethoxybenzenesulfonamide
CID 39366683

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate (CID 99951269) is ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate?
The InChIKey is KTBPZDHCDRXJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O7S/c1-6-37-27(32)22-14-19(7-9-23(22)28)29-26(31)16-30(20-12-17(2)11-18(3)13-20)38(33,34)21-8-10-24(35-4)25(15-21)36-5/h7-15H,6,16H2,1-5H3,(H,29,31).
What are the key properties of ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate?
ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate has a molecular weight of 561.06 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 99951269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).