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

C23H20ClN3O7S — CID 30305481

IUPACethyl 4-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-3-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C23H20ClN3O7S/c1-2-34-23(29)16-11-12-21(20(24)13-16)25-22(28)15-26(17-7-6-8-18(14-17)27(30)31)35(32,33)19-9-4-3-5-10-19/h3-14H,2,15H2,1H3,(H,25,28)
InChIKeyNIAWUBYRNWVRPZ-UHFFFAOYSA-N
MW517.95 g/mol
LogP4.26
Rot. Bonds9

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

ethyl 4-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-3-chlorobenzoate (PubChem CID 30305481) has the molecular formula C23H20ClN3O7S and a molecular weight of 517.95 g/mol. Its IUPAC name is ethyl 4-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-3-chlorobenzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-3-chlorobenzoate
PubChem CID30305481
Molecular FormulaC23H20ClN3O7S
Molecular Weight517.95 g/mol
Exact Mass517.07
IUPAC Nameethyl 4-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-3-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C23H20ClN3O7S/c1-2-34-23(29)16-11-12-21(20(24)13-16)25-22(28)15-26(17-7-6-8-18(14-17)27(30)31)35(32,33)19-9-4-3-5-10-19/h3-14H,2,15H2,1H3,(H,25,28)
InChIKeyNIAWUBYRNWVRPZ-UHFFFAOYSA-N
XLogP4.26
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.95
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-3-chlorobenzoate
CID 30304036
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-ethoxyphenyl)acetamide
CID 1016308
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylphenyl)acetamide
CID 1118122
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 1362811
ethyl 3-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-ethylamino]benzoate
CID 55917043
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethoxyphenyl)acetamide
CID 1016304
ethyl 4-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-3-chlorobenzoate
CID 43902062
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-difluorophenyl)acetamide
CID 1317979
ethyl 3-chloro-4-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 92647242
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide
CID 846747
methyl 4-chloro-3-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate
CID 21371778
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 1296001

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-3-chlorobenzoate?
The IUPAC name of ethyl 4-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-3-chlorobenzoate (CID 30305481) is ethyl 4-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-3-chlorobenzoate.
What is the SMILES notation for ethyl 4-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-3-chlorobenzoate?
The canonical SMILES for ethyl 4-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-3-chlorobenzoate is CCOC(=O)c1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c(Cl)c1.
What is the InChIKey of ethyl 4-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-3-chlorobenzoate?
The InChIKey is NIAWUBYRNWVRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O7S/c1-2-34-23(29)16-11-12-21(20(24)13-16)25-22(28)15-26(17-7-6-8-18(14-17)27(30)31)35(32,33)19-9-4-3-5-10-19/h3-14H,2,15H2,1H3,(H,25,28).
What are the key properties of ethyl 4-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-3-chlorobenzoate?
ethyl 4-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-3-chlorobenzoate has a molecular weight of 517.95 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-3-chlorobenzoate is sourced from PubChem (CID 30305481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).