N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide

C21H16FN3O4S — CID 18905079

IUPACN-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
SMILESO=C(CSc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)Nc1ccc(F)cc1
InChIInChI=1S/C21H16FN3O4S/c22-15-7-9-16(10-8-15)23-20(26)13-30-19-6-2-4-17(12-19)24-21(27)14-3-1-5-18(11-14)25(28)29/h1-12H,13H2,(H,23,26)(H,24,27)
InChIKeyYHTTZPAPYDDROO-UHFFFAOYSA-N
MW425.44 g/mol
LogP4.72
Rot. Bonds7

About N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide

N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 18905079) has the molecular formula C21H16FN3O4S and a molecular weight of 425.44 g/mol. Its IUPAC name is N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
PubChem CID18905079
Molecular FormulaC21H16FN3O4S
Molecular Weight425.44 g/mol
Exact Mass425.08
IUPAC NameN-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
SMILESO=C(CSc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)Nc1ccc(F)cc1
InChIInChI=1S/C21H16FN3O4S/c22-15-7-9-16(10-8-15)23-20(26)13-30-19-6-2-4-17(12-19)24-21(27)14-3-1-5-18(11-14)25(28)29/h1-12H,13H2,(H,23,26)(H,24,27)
InChIKeyYHTTZPAPYDDROO-UHFFFAOYSA-N
XLogP4.72
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299596
3-nitro-N-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide
CID 18905095
N-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905059
N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905041
N-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19298489
N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 22775598
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
CID 18905322
N-(4-fluorophenyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 26561688
N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19298485
2-hydroxy-5-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 23096290
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905343
4-nitro-N-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide
CID 18905384

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The IUPAC name of N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide (CID 18905079) is N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide is O=C(CSc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)Nc1ccc(F)cc1.
What is the InChIKey of N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The InChIKey is YHTTZPAPYDDROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O4S/c22-15-7-9-16(10-8-15)23-20(26)13-30-19-6-2-4-17(12-19)24-21(27)14-3-1-5-18(11-14)25(28)29/h1-12H,13H2,(H,23,26)(H,24,27).
What are the key properties of N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 425.44 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 18905079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).