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

C26H27ClN2O5S — CID 92674614

IUPACethyl 4-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-2-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C26H27ClN2O5S/c1-4-34-26(31)23-15-12-20(16-24(23)27)28-25(30)17-29(21-13-10-19(11-14-21)18(2)3)35(32,33)22-8-6-5-7-9-22/h5-16,18H,4,17H2,1-3H3,(H,28,30)
InChIKeyWICWELFQFRTIFS-UHFFFAOYSA-N
MW515.03 g/mol
LogP5.47
Rot. Bonds9

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

ethyl 4-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-2-chlorobenzoate (PubChem CID 92674614) has the molecular formula C26H27ClN2O5S and a molecular weight of 515.03 g/mol. Its IUPAC name is ethyl 4-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-2-chlorobenzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-2-chlorobenzoate
PubChem CID92674614
Molecular FormulaC26H27ClN2O5S
Molecular Weight515.03 g/mol
Exact Mass514.13
IUPAC Nameethyl 4-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-2-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C26H27ClN2O5S/c1-4-34-26(31)23-15-12-20(16-24(23)27)28-25(30)17-29(21-13-10-19(11-14-21)18(2)3)35(32,33)22-8-6-5-7-9-22/h5-16,18H,4,17H2,1-3H3,(H,28,30)
InChIKeyWICWELFQFRTIFS-UHFFFAOYSA-N
XLogP5.47
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.03
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-2-chlorobenzoate with MolForge

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Related Compounds

ethyl 4-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]amino]-2-chlorobenzoate
CID 92682708
ethyl 2-chloro-4-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 28632452
ethyl 4-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]-2-chlorobenzoate
CID 30303931
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
ethyl 4-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
CID 28635517
methyl 5-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]-2-chlorobenzoate
CID 126269807
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(4-propan-2-ylphenyl)acetamide
CID 53281200
N-(4-bromo-3-chlorophenyl)-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 126334264
ethyl 4-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
CID 30394625
ethyl 5-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]amino]-2-chlorobenzoate
CID 30305179
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 1320251

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-2-chlorobenzoate?
The IUPAC name of ethyl 4-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-2-chlorobenzoate (CID 92674614) is ethyl 4-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-2-chlorobenzoate.
What is the SMILES notation for ethyl 4-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-2-chlorobenzoate?
The canonical SMILES for ethyl 4-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-2-chlorobenzoate is CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1Cl.
What is the InChIKey of ethyl 4-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-2-chlorobenzoate?
The InChIKey is WICWELFQFRTIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O5S/c1-4-34-26(31)23-15-12-20(16-24(23)27)28-25(30)17-29(21-13-10-19(11-14-21)18(2)3)35(32,33)22-8-6-5-7-9-22/h5-16,18H,4,17H2,1-3H3,(H,28,30).
What are the key properties of ethyl 4-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-2-chlorobenzoate?
ethyl 4-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-2-chlorobenzoate has a molecular weight of 515.03 g/mol, XLogP of 5.47, 9 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)-4-propan-2-ylanilino]acetyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 92674614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).