ethyl 5-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-chlorobenzoate

C25H25ClN2O5S — CID 28636447

IUPACethyl 5-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-chlorobenzoate
SMILESCCOC(=O)c1cc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)ccc1Cl
InChIInChI=1S/C25H25ClN2O5S/c1-4-33-25(30)22-15-19(11-13-23(22)26)27-24(29)16-28(20-12-10-17(2)18(3)14-20)34(31,32)21-8-6-5-7-9-21/h5-15H,4,16H2,1-3H3,(H,27,29)
InChIKeyYOLIQSDTIRHOIZ-UHFFFAOYSA-N
MW501.00 g/mol
LogP4.97
Rot. Bonds8

About ethyl 5-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-chlorobenzoate

ethyl 5-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-chlorobenzoate (PubChem CID 28636447) has the molecular formula C25H25ClN2O5S and a molecular weight of 501.00 g/mol. Its IUPAC name is ethyl 5-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-chlorobenzoate.

Molecular Properties

Compound Nameethyl 5-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-chlorobenzoate
PubChem CID28636447
Molecular FormulaC25H25ClN2O5S
Molecular Weight501.00 g/mol
Exact Mass500.12
IUPAC Nameethyl 5-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-chlorobenzoate
SMILESCCOC(=O)c1cc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)ccc1Cl
InChIInChI=1S/C25H25ClN2O5S/c1-4-33-25(30)22-15-19(11-13-23(22)26)27-24(29)16-28(20-12-10-17(2)18(3)14-20)34(31,32)21-8-6-5-7-9-21/h5-15H,4,16H2,1-3H3,(H,27,29)
InChIKeyYOLIQSDTIRHOIZ-UHFFFAOYSA-N
XLogP4.97
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.00
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-chlorobenzoate with MolForge

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Related Compounds

ethyl 2-chloro-5-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30306211
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(3,4-dimethylphenyl)acetamide
CID 30170238
ethyl 5-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]amino]-2-chlorobenzoate
CID 30305179
methyl 5-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]-2-chlorobenzoate
CID 126269807
ethyl 5-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate
CID 43902060
ethyl 4-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-2-chlorobenzoate
CID 92674614
ethyl 4-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]amino]-2-chlorobenzoate
CID 92682708
ethyl 2-chloro-5-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]benzoate
CID 28575790
ethyl 2-chloro-5-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
CID 43905900
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(3,4-dimethylphenyl)acetamide
CID 30169816
ethyl 2-chloro-4-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 28632452
ethyl 2-chloro-5-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 92684926

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-chlorobenzoate?
The IUPAC name of ethyl 5-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-chlorobenzoate (CID 28636447) is ethyl 5-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-chlorobenzoate.
What is the SMILES notation for ethyl 5-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-chlorobenzoate?
The canonical SMILES for ethyl 5-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-chlorobenzoate is CCOC(=O)c1cc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)ccc1Cl.
What is the InChIKey of ethyl 5-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-chlorobenzoate?
The InChIKey is YOLIQSDTIRHOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O5S/c1-4-33-25(30)22-15-19(11-13-23(22)26)27-24(29)16-28(20-12-10-17(2)18(3)14-20)34(31,32)21-8-6-5-7-9-21/h5-15H,4,16H2,1-3H3,(H,27,29).
What are the key properties of ethyl 5-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-chlorobenzoate?
ethyl 5-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-chlorobenzoate has a molecular weight of 501.00 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 28636447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).