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

C21H15FN2O4S — CID 22775598

IUPACN-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
SMILESO=C(CSc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H15FN2O4S/c22-16-6-4-14(5-7-16)20(25)13-29-19-10-8-17(9-11-19)23-21(26)15-2-1-3-18(12-15)24(27)28/h1-12H,13H2,(H,23,26)
InChIKeyXCJSKMSCYLUBGC-UHFFFAOYSA-N
MW410.43 g/mol
LogP4.96
Rot. Bonds7

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

N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 22775598) has the molecular formula C21H15FN2O4S and a molecular weight of 410.43 g/mol. Its IUPAC name is N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
PubChem CID22775598
Molecular FormulaC21H15FN2O4S
Molecular Weight410.43 g/mol
Exact Mass410.07
IUPAC NameN-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
SMILESO=C(CSc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H15FN2O4S/c22-16-6-4-14(5-7-16)20(25)13-29-19-10-8-17(9-11-19)23-21(26)15-2-1-3-18(12-15)24(27)28/h1-12H,13H2,(H,23,26)
InChIKeyXCJSKMSCYLUBGC-UHFFFAOYSA-N
XLogP4.96
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.96
H-Bond Donors ≤ 51
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
N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23095508
N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905079
N-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23097917
N-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23100209
N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-nitrobenzamide
CID 22779833
N-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19299647
N-(4-fluorophenyl)-3-[(4-nitrobenzoyl)amino]benzamide
CID 26158826
4-fluoro-N-[4-[2-(4-methylphenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19629433
2-hydroxy-5-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 23096290
N-[4-[[(4-fluorophenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 171135939
N-(3,5-difluorophenyl)-3-nitrobenzamide
CID 2990730

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide (CID 22775598) is N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide is O=C(CSc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The InChIKey is XCJSKMSCYLUBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O4S/c22-16-6-4-14(5-7-16)20(25)13-29-19-10-8-17(9-11-19)23-21(26)15-2-1-3-18(12-15)24(27)28/h1-12H,13H2,(H,23,26).
What are the key properties of N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 410.43 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 22775598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).