ethyl 3-[3-[2-(benzenesulfonylmethyl)phenyl]propanoylamino]-4-nitrobenzoate

C25H24N2O7S — CID 18315465

IUPACethyl 3-[3-[2-(benzenesulfonylmethyl)phenyl]propanoylamino]-4-nitrobenzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])c(NC(=O)CCc2ccccc2CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H24N2O7S/c1-2-34-25(29)19-12-14-23(27(30)31)22(16-19)26-24(28)15-13-18-8-6-7-9-20(18)17-35(32,33)21-10-4-3-5-11-21/h3-12,14,16H,2,13,15,17H2,1H3,(H,26,28)
InChIKeySIWCAAFQERMXAH-UHFFFAOYSA-N
MW496.54 g/mol
LogP4.32
Rot. Bonds10

About ethyl 3-[3-[2-(benzenesulfonylmethyl)phenyl]propanoylamino]-4-nitrobenzoate

ethyl 3-[3-[2-(benzenesulfonylmethyl)phenyl]propanoylamino]-4-nitrobenzoate (PubChem CID 18315465) has the molecular formula C25H24N2O7S and a molecular weight of 496.54 g/mol. Its IUPAC name is ethyl 3-[3-[2-(benzenesulfonylmethyl)phenyl]propanoylamino]-4-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[3-[2-(benzenesulfonylmethyl)phenyl]propanoylamino]-4-nitrobenzoate
PubChem CID18315465
Molecular FormulaC25H24N2O7S
Molecular Weight496.54 g/mol
Exact Mass496.13
IUPAC Nameethyl 3-[3-[2-(benzenesulfonylmethyl)phenyl]propanoylamino]-4-nitrobenzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])c(NC(=O)CCc2ccccc2CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H24N2O7S/c1-2-34-25(29)19-12-14-23(27(30)31)22(16-19)26-24(28)15-13-18-8-6-7-9-20(18)17-35(32,33)21-10-4-3-5-11-21/h3-12,14,16H,2,13,15,17H2,1H3,(H,26,28)
InChIKeySIWCAAFQERMXAH-UHFFFAOYSA-N
XLogP4.32
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.32
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-nitro-3-(3-phenylpropanoylamino)benzoate
CID 18315524
ethyl 3-[3-(2-fluoro-4-phenylphenyl)propanoylamino]-4-nitrobenzoate
CID 22116616
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate
CID 134645333
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
ethyl 4-nitro-3-[2-(trifluoromethoxy)ethylamino]benzoate
CID 178135326
N-(4,5-diethoxy-2-nitrophenyl)-3-phenylpropanamide
CID 86912979
[2-(2-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 4848891
ethyl 4-[(2-methoxycarbonylphenyl)methyl]-3-nitrobenzoate
CID 58872405
2-[3-(2-nitrophenyl)propanoylamino]benzoic acid
CID 141007938
ethyl 4-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-3-chlorobenzoate
CID 30305481
(E)-3-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methylprop-2-enoic acid
CID 68679306

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[2-(benzenesulfonylmethyl)phenyl]propanoylamino]-4-nitrobenzoate?
The IUPAC name of ethyl 3-[3-[2-(benzenesulfonylmethyl)phenyl]propanoylamino]-4-nitrobenzoate (CID 18315465) is ethyl 3-[3-[2-(benzenesulfonylmethyl)phenyl]propanoylamino]-4-nitrobenzoate.
What is the SMILES notation for ethyl 3-[3-[2-(benzenesulfonylmethyl)phenyl]propanoylamino]-4-nitrobenzoate?
The canonical SMILES for ethyl 3-[3-[2-(benzenesulfonylmethyl)phenyl]propanoylamino]-4-nitrobenzoate is CCOC(=O)c1ccc([N+](=O)[O-])c(NC(=O)CCc2ccccc2CS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of ethyl 3-[3-[2-(benzenesulfonylmethyl)phenyl]propanoylamino]-4-nitrobenzoate?
The InChIKey is SIWCAAFQERMXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O7S/c1-2-34-25(29)19-12-14-23(27(30)31)22(16-19)26-24(28)15-13-18-8-6-7-9-20(18)17-35(32,33)21-10-4-3-5-11-21/h3-12,14,16H,2,13,15,17H2,1H3,(H,26,28).
What are the key properties of ethyl 3-[3-[2-(benzenesulfonylmethyl)phenyl]propanoylamino]-4-nitrobenzoate?
ethyl 3-[3-[2-(benzenesulfonylmethyl)phenyl]propanoylamino]-4-nitrobenzoate has a molecular weight of 496.54 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[2-(benzenesulfonylmethyl)phenyl]propanoylamino]-4-nitrobenzoate is sourced from PubChem (CID 18315465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).