[2-(4-nitroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate

C17H15N3O6S — CID 27066025

IUPAC[2-(4-nitroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESNC(=O)CSc1ccccc1C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15N3O6S/c18-15(21)10-27-14-4-2-1-3-13(14)17(23)26-9-16(22)19-11-5-7-12(8-6-11)20(24)25/h1-8H,9-10H2,(H2,18,21)(H,19,22)
InChIKeyNESRBRORLOWRON-UHFFFAOYSA-N
MW389.39 g/mol
LogP1.97
Rot. Bonds8

About [2-(4-nitroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate

[2-(4-nitroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate (PubChem CID 27066025) has the molecular formula C17H15N3O6S and a molecular weight of 389.39 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
PubChem CID27066025
Molecular FormulaC17H15N3O6S
Molecular Weight389.39 g/mol
Exact Mass389.07
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESNC(=O)CSc1ccccc1C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15N3O6S/c18-15(21)10-27-14-4-2-1-3-13(14)17(23)26-9-16(22)19-11-5-7-12(8-6-11)20(24)25/h1-8H,9-10H2,(H2,18,21)(H,19,22)
InChIKeyNESRBRORLOWRON-UHFFFAOYSA-N
XLogP1.97
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 51.97
H-Bond Donors ≤ 52
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

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27066088
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27065853
2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzoic acid
CID 5298939
(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106297
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27065875
[2-(4-nitroanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 8752563
[2-(4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8816265
2-(2-fluorophenyl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 7965036
[2-(4-nitroanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 5080642
methyl 3-[[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 55480491
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate
CID 33049660
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066622

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate (CID 27066025) is [2-(4-nitroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate is NC(=O)CSc1ccccc1C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The InChIKey is NESRBRORLOWRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6S/c18-15(21)10-27-14-4-2-1-3-13(14)17(23)26-9-16(22)19-11-5-7-12(8-6-11)20(24)25/h1-8H,9-10H2,(H2,18,21)(H,19,22).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
[2-(4-nitroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate has a molecular weight of 389.39 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate is sourced from PubChem (CID 27066025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).