4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide

C21H15FN2O4S — CID 19299596

IUPAC4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide
SMILESO=C(CSc1cccc(NC(=O)c2ccc(F)cc2)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H15FN2O4S/c22-16-9-7-14(8-10-16)21(26)23-17-4-2-6-19(12-17)29-13-20(25)15-3-1-5-18(11-15)24(27)28/h1-12H,13H2,(H,23,26)
InChIKeyXKBCFEPWVRTDJO-UHFFFAOYSA-N
MW410.43 g/mol
LogP4.96
Rot. Bonds7

About 4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide

4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide (PubChem CID 19299596) has the molecular formula C21H15FN2O4S and a molecular weight of 410.43 g/mol. Its IUPAC name is 4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide
PubChem CID19299596
Molecular FormulaC21H15FN2O4S
Molecular Weight410.43 g/mol
Exact Mass410.07
IUPAC Name4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide
SMILESO=C(CSc1cccc(NC(=O)c2ccc(F)cc2)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H15FN2O4S/c22-16-9-7-14(8-10-16)21(26)23-17-4-2-6-19(12-17)29-13-20(25)15-3-1-5-18(11-15)24(27)28/h1-12H,13H2,(H,23,26)
InChIKeyXKBCFEPWVRTDJO-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

N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905079
N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 22775598
N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 19299398
N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301433
N-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19299647
N-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 19299663
N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 19299704
N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]butanamide
CID 19299434
3-nitro-N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]benzamide
CID 19299652
N-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 19299592
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
CID 18905322
N-[(Z)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301503

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide?
The IUPAC name of 4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide (CID 19299596) is 4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide is O=C(CSc1cccc(NC(=O)c2ccc(F)cc2)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide?
The InChIKey is XKBCFEPWVRTDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O4S/c22-16-9-7-14(8-10-16)21(26)23-17-4-2-6-19(12-17)29-13-20(25)15-3-1-5-18(11-15)24(27)28/h1-12H,13H2,(H,23,26).
What are the key properties of 4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide?
4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide 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 4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 19299596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).