[2-(4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate

C19H15N3O7S2 — CID 4255164

IUPAC[2-(4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
SMILESO=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H15N3O7S2/c23-17(20-14-7-9-16(10-8-14)22(25)26)12-29-19(24)13-3-5-15(6-4-13)21-31(27,28)18-2-1-11-30-18/h1-11,21H,12H2,(H,20,23)
InChIKeySKDXWVVAQVBJRG-UHFFFAOYSA-N
MW461.48 g/mol
LogP3.25
Rot. Bonds8

About [2-(4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate

[2-(4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 4255164) has the molecular formula C19H15N3O7S2 and a molecular weight of 461.48 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID4255164
Molecular FormulaC19H15N3O7S2
Molecular Weight461.48 g/mol
Exact Mass461.04
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
SMILESO=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H15N3O7S2/c23-17(20-14-7-9-16(10-8-14)22(25)26)12-29-19(24)13-3-5-15(6-4-13)21-31(27,28)18-2-1-11-30-18/h1-11,21H,12H2,(H,20,23)
InChIKeySKDXWVVAQVBJRG-UHFFFAOYSA-N
XLogP3.25
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 4186820
(3-nitrophenyl)methyl 4-(thiophen-2-ylsulfonylamino)benzoate
CID 4309951
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25036748
[2-(4-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42967784
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 25046956
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 2347107
[2-(3,5-dichloroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25039023
propan-2-yl 4-[[2-(4-nitrobenzoyl)oxyacetyl]amino]benzoate
CID 7859404
N-[(4-nitrophenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 2370561
[2-(4-nitroanilino)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 18277256
N-[(E)-1-(4-nitrophenyl)ethylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 6047512
N-[1-(4-nitrophenyl)ethylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 4246349

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate (CID 4255164) is [2-(4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate is O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is SKDXWVVAQVBJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O7S2/c23-17(20-14-7-9-16(10-8-14)22(25)26)12-29-19(24)13-3-5-15(6-4-13)21-31(27,28)18-2-1-11-30-18/h1-11,21H,12H2,(H,20,23).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate?
[2-(4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 461.48 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 4255164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).