ethyl 2-[[2-[benzenesulfonyl(benzyl)amino]benzoyl]amino]benzoate

C29H26N2O5S — CID 1365080

IUPACethyl 2-[[2-[benzenesulfonyl(benzyl)amino]benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H26N2O5S/c1-2-36-29(33)24-17-9-11-19-26(24)30-28(32)25-18-10-12-20-27(25)31(21-22-13-5-3-6-14-22)37(34,35)23-15-7-4-8-16-23/h3-20H,2,21H2,1H3,(H,30,32)
InChIKeyHVUIALIELLXSPD-UHFFFAOYSA-N
MW514.60 g/mol
LogP5.51
Rot. Bonds9

About ethyl 2-[[2-[benzenesulfonyl(benzyl)amino]benzoyl]amino]benzoate

ethyl 2-[[2-[benzenesulfonyl(benzyl)amino]benzoyl]amino]benzoate (PubChem CID 1365080) has the molecular formula C29H26N2O5S and a molecular weight of 514.60 g/mol. Its IUPAC name is ethyl 2-[[2-[benzenesulfonyl(benzyl)amino]benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[benzenesulfonyl(benzyl)amino]benzoyl]amino]benzoate
PubChem CID1365080
Molecular FormulaC29H26N2O5S
Molecular Weight514.60 g/mol
Exact Mass514.16
IUPAC Nameethyl 2-[[2-[benzenesulfonyl(benzyl)amino]benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H26N2O5S/c1-2-36-29(33)24-17-9-11-19-26(24)30-28(32)25-18-10-12-20-27(25)31(21-22-13-5-3-6-14-22)37(34,35)23-15-7-4-8-16-23/h3-20H,2,21H2,1H3,(H,30,32)
InChIKeyHVUIALIELLXSPD-UHFFFAOYSA-N
XLogP5.51
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzenesulfonyl(benzyl)amino]-N-(2-methylphenyl)benzamide
CID 1097903
2-[benzenesulfonyl(benzyl)amino]-N-propan-2-ylbenzamide
CID 1203953
2-[benzenesulfonyl(benzyl)amino]-N-(2-ethyl-6-methylphenyl)benzamide
CID 126139068
2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126116430
2-[benzenesulfonyl(benzyl)amino]-N-tert-butylbenzamide
CID 1129961
2-[benzenesulfonyl(benzyl)amino]-N-(2,6-difluorophenyl)benzamide
CID 21372596
methyl 3-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4-methylbenzoate
CID 43880657
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2,5-dimethoxyphenyl)benzamide
CID 17312901
2-[benzenesulfonyl(benzyl)amino]-N-(3-methoxypropyl)benzamide
CID 2271284
2-[benzyl(methylsulfonyl)amino]-N-(2-ethoxyphenyl)benzamide
CID 1107753
2-[benzenesulfonyl(benzyl)amino]-N-[(1R)-1-(4-ethylphenyl)ethyl]benzamide
CID 100632108
ethyl 3-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylbenzoate
CID 3517997

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[benzenesulfonyl(benzyl)amino]benzoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[benzenesulfonyl(benzyl)amino]benzoyl]amino]benzoate (CID 1365080) is ethyl 2-[[2-[benzenesulfonyl(benzyl)amino]benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[benzenesulfonyl(benzyl)amino]benzoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[benzenesulfonyl(benzyl)amino]benzoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-[[2-[benzenesulfonyl(benzyl)amino]benzoyl]amino]benzoate?
The InChIKey is HVUIALIELLXSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O5S/c1-2-36-29(33)24-17-9-11-19-26(24)30-28(32)25-18-10-12-20-27(25)31(21-22-13-5-3-6-14-22)37(34,35)23-15-7-4-8-16-23/h3-20H,2,21H2,1H3,(H,30,32).
What are the key properties of ethyl 2-[[2-[benzenesulfonyl(benzyl)amino]benzoyl]amino]benzoate?
ethyl 2-[[2-[benzenesulfonyl(benzyl)amino]benzoyl]amino]benzoate has a molecular weight of 514.60 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[benzenesulfonyl(benzyl)amino]benzoyl]amino]benzoate is sourced from PubChem (CID 1365080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).