[2-(4-nitroanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

C25H20N4O7S — CID 18893974

IUPAC[2-(4-nitroanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESNc1cccc(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc([N+](=O)[O-])cc4)cc3)C2=O)c1
InChIInChI=1S/C25H20N4O7S/c26-16-2-1-3-20(12-16)37-21-13-23(31)28(24(21)32)18-8-4-15(5-9-18)25(33)36-14-22(30)27-17-6-10-19(11-7-17)29(34)35/h1-12,21H,13-14,26H2,(H,27,30)
InChIKeyWUOPNTIIGMFOEK-UHFFFAOYSA-N
MW520.52 g/mol
LogP3.40
Rot. Bonds8

About [2-(4-nitroanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(4-nitroanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 18893974) has the molecular formula C25H20N4O7S and a molecular weight of 520.52 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID18893974
Molecular FormulaC25H20N4O7S
Molecular Weight520.52 g/mol
Exact Mass520.11
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESNc1cccc(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc([N+](=O)[O-])cc4)cc3)C2=O)c1
InChIInChI=1S/C25H20N4O7S/c26-16-2-1-3-20(12-16)37-21-13-23(31)28(24(21)32)18-8-4-15(5-9-18)25(33)36-14-22(30)27-17-6-10-19(11-7-17)29(34)35/h1-12,21H,13-14,26H2,(H,27,30)
InChIKeyWUOPNTIIGMFOEK-UHFFFAOYSA-N
XLogP3.40
TPSA161.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-iodoanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 18893997
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 18894003
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 18893985
[2-(4-bromophenyl)-2-oxoethyl] 4-[(3S)-3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 99129376
[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 18894024
[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 18894029
ethyl 4-[(3S)-3-[3-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 99679842
phenacyl 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate
CID 22781859
(3R)-3-(3-aminophenyl)sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione
CID 98470656
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(3S)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 99130136
(3S)-3-(3-aminophenyl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 98470653
4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzonitrile
CID 19057450

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 18893974) is [2-(4-nitroanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is Nc1cccc(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc([N+](=O)[O-])cc4)cc3)C2=O)c1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is WUOPNTIIGMFOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O7S/c26-16-2-1-3-20(12-16)37-21-13-23(31)28(24(21)32)18-8-4-15(5-9-18)25(33)36-14-22(30)27-17-6-10-19(11-7-17)29(34)35/h1-12,21H,13-14,26H2,(H,27,30).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
[2-(4-nitroanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 520.52 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 18893974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).