ethyl 4-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-3-chlorobenzoate

C23H20Cl2N2O5S — CID 30304036

IUPACethyl 4-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-3-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C23H20Cl2N2O5S/c1-2-32-23(29)16-12-13-20(19(25)14-16)26-22(28)15-27(21-11-7-6-10-18(21)24)33(30,31)17-8-4-3-5-9-17/h3-14H,2,15H2,1H3,(H,26,28)
InChIKeyHIUXCRXYZUXOGQ-UHFFFAOYSA-N
MW507.40 g/mol
LogP5.00
Rot. Bonds8

About ethyl 4-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-3-chlorobenzoate

ethyl 4-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-3-chlorobenzoate (PubChem CID 30304036) has the molecular formula C23H20Cl2N2O5S and a molecular weight of 507.40 g/mol. Its IUPAC name is ethyl 4-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-3-chlorobenzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-3-chlorobenzoate
PubChem CID30304036
Molecular FormulaC23H20Cl2N2O5S
Molecular Weight507.40 g/mol
Exact Mass506.05
IUPAC Nameethyl 4-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-3-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C23H20Cl2N2O5S/c1-2-32-23(29)16-12-13-20(19(25)14-16)26-22(28)15-27(21-11-7-6-10-18(21)24)33(30,31)17-8-4-3-5-9-17/h3-14H,2,15H2,1H3,(H,26,28)
InChIKeyHIUXCRXYZUXOGQ-UHFFFAOYSA-N
XLogP5.00
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.40
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-3-chlorobenzoate
CID 43902062
ethyl 3-chloro-4-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 92647242
ethyl 4-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-3-chlorobenzoate
CID 30305481
ethyl 3-chloro-4-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 43902551
2-[N-(benzenesulfonyl)-2-chloroanilino]-N-(3-chloro-2-methylphenyl)acetamide
CID 2279103
2-[N-(benzenesulfonyl)-2-chloroanilino]-N-(2-ethylphenyl)acetamide
CID 1098076
ethyl 5-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]amino]-2-chlorobenzoate
CID 30305179
2-[N-(benzenesulfonyl)-2-chloroanilino]-N-methylacetamide
CID 846509
ethyl 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 1120560
ethyl 4-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]-2-chlorobenzoate
CID 30303931
2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-(4-chloro-2-methylphenyl)acetamide
CID 1335821
ethyl 4-benzamido-3-chlorobenzoate
CID 28634288

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-3-chlorobenzoate?
The IUPAC name of ethyl 4-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-3-chlorobenzoate (CID 30304036) is ethyl 4-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-3-chlorobenzoate.
What is the SMILES notation for ethyl 4-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-3-chlorobenzoate?
The canonical SMILES for ethyl 4-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-3-chlorobenzoate is CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c(Cl)c1.
What is the InChIKey of ethyl 4-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-3-chlorobenzoate?
The InChIKey is HIUXCRXYZUXOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O5S/c1-2-32-23(29)16-12-13-20(19(25)14-16)26-22(28)15-27(21-11-7-6-10-18(21)24)33(30,31)17-8-4-3-5-9-17/h3-14H,2,15H2,1H3,(H,26,28).
What are the key properties of ethyl 4-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-3-chlorobenzoate?
ethyl 4-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-3-chlorobenzoate has a molecular weight of 507.40 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-3-chlorobenzoate is sourced from PubChem (CID 30304036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).