4-nitro-N-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide

C21H13F4N3O4S — CID 18905384

IUPAC4-nitro-N-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide
SMILESO=C(CSc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C21H13F4N3O4S/c22-15-9-16(23)19(25)20(18(15)24)27-17(29)10-33-14-3-1-2-12(8-14)26-21(30)11-4-6-13(7-5-11)28(31)32/h1-9H,10H2,(H,26,30)(H,27,29)
InChIKeyYGODSUADGBVQPP-UHFFFAOYSA-N
MW479.41 g/mol
LogP5.13
Rot. Bonds7

About 4-nitro-N-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide

4-nitro-N-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide (PubChem CID 18905384) has the molecular formula C21H13F4N3O4S and a molecular weight of 479.41 g/mol. Its IUPAC name is 4-nitro-N-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide
PubChem CID18905384
Molecular FormulaC21H13F4N3O4S
Molecular Weight479.41 g/mol
Exact Mass479.06
IUPAC Name4-nitro-N-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide
SMILESO=C(CSc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C21H13F4N3O4S/c22-15-9-16(23)19(25)20(18(15)24)27-17(29)10-33-14-3-1-2-12(8-14)26-21(30)11-4-6-13(7-5-11)28(31)32/h1-9H,10H2,(H,26,30)(H,27,29)
InChIKeyYGODSUADGBVQPP-UHFFFAOYSA-N
XLogP5.13
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.41
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
CID 18905322
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905343
4-nitro-N-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide
CID 18905528
N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
CID 19318403
N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905346
N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905079
4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299596
N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905380
N-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 19299663
N-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 22780289
N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905041
N-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905059

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide?
The IUPAC name of 4-nitro-N-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide (CID 18905384) is 4-nitro-N-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 4-nitro-N-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 4-nitro-N-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide is O=C(CSc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)Nc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 4-nitro-N-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide?
The InChIKey is YGODSUADGBVQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N3O4S/c22-15-9-16(23)19(25)20(18(15)24)27-17(29)10-33-14-3-1-2-12(8-14)26-21(30)11-4-6-13(7-5-11)28(31)32/h1-9H,10H2,(H,26,30)(H,27,29).
What are the key properties of 4-nitro-N-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide?
4-nitro-N-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide has a molecular weight of 479.41 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18905384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).