4-fluoro-N-[4-[1-[2-(4-nitrophenyl)sulfanylpropanoylamino]ethyl]phenyl]benzamide

C24H22FN3O4S — CID 60538187

IUPAC4-fluoro-N-[4-[1-[2-(4-nitrophenyl)sulfanylpropanoylamino]ethyl]phenyl]benzamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NC(C)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H22FN3O4S/c1-15(26-23(29)16(2)33-22-13-11-21(12-14-22)28(31)32)17-5-9-20(10-6-17)27-24(30)18-3-7-19(25)8-4-18/h3-16H,1-2H3,(H,26,29)(H,27,30)
InChIKeyQJFVBXCEIUFAIQ-UHFFFAOYSA-N
MW467.52 g/mol
LogP5.34
Rot. Bonds8

About 4-fluoro-N-[4-[1-[2-(4-nitrophenyl)sulfanylpropanoylamino]ethyl]phenyl]benzamide

4-fluoro-N-[4-[1-[2-(4-nitrophenyl)sulfanylpropanoylamino]ethyl]phenyl]benzamide (PubChem CID 60538187) has the molecular formula C24H22FN3O4S and a molecular weight of 467.52 g/mol. Its IUPAC name is 4-fluoro-N-[4-[1-[2-(4-nitrophenyl)sulfanylpropanoylamino]ethyl]phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[1-[2-(4-nitrophenyl)sulfanylpropanoylamino]ethyl]phenyl]benzamide
PubChem CID60538187
Molecular FormulaC24H22FN3O4S
Molecular Weight467.52 g/mol
Exact Mass467.13
IUPAC Name4-fluoro-N-[4-[1-[2-(4-nitrophenyl)sulfanylpropanoylamino]ethyl]phenyl]benzamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NC(C)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H22FN3O4S/c1-15(26-23(29)16(2)33-22-13-11-21(12-14-22)28(31)32)17-5-9-20(10-6-17)27-24(30)18-3-7-19(25)8-4-18/h3-16H,1-2H3,(H,26,29)(H,27,30)
InChIKeyQJFVBXCEIUFAIQ-UHFFFAOYSA-N
XLogP5.34
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 55.34
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-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096034
N-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 23100207
4-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 22782674
N-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 22780324
N-[4-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 22780471
4-fluoro-N-[4-(4-nitrophenyl)phenyl]benzamide
CID 579434
N-[4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 23099046
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 55389482
methyl 2-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate
CID 23097788
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
CID 7375379
4-fluoro-N-[4-[1-[[2-methyl-3-(methylamino)propanoyl]amino]ethyl]phenyl]benzamide
CID 119744059
N-[4-(carbamoylamino)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46518680

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[1-[2-(4-nitrophenyl)sulfanylpropanoylamino]ethyl]phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-[1-[2-(4-nitrophenyl)sulfanylpropanoylamino]ethyl]phenyl]benzamide (CID 60538187) is 4-fluoro-N-[4-[1-[2-(4-nitrophenyl)sulfanylpropanoylamino]ethyl]phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-[1-[2-(4-nitrophenyl)sulfanylpropanoylamino]ethyl]phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-[1-[2-(4-nitrophenyl)sulfanylpropanoylamino]ethyl]phenyl]benzamide is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NC(C)c1ccc(NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-fluoro-N-[4-[1-[2-(4-nitrophenyl)sulfanylpropanoylamino]ethyl]phenyl]benzamide?
The InChIKey is QJFVBXCEIUFAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4S/c1-15(26-23(29)16(2)33-22-13-11-21(12-14-22)28(31)32)17-5-9-20(10-6-17)27-24(30)18-3-7-19(25)8-4-18/h3-16H,1-2H3,(H,26,29)(H,27,30).
What are the key properties of 4-fluoro-N-[4-[1-[2-(4-nitrophenyl)sulfanylpropanoylamino]ethyl]phenyl]benzamide?
4-fluoro-N-[4-[1-[2-(4-nitrophenyl)sulfanylpropanoylamino]ethyl]phenyl]benzamide has a molecular weight of 467.52 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[1-[2-(4-nitrophenyl)sulfanylpropanoylamino]ethyl]phenyl]benzamide is sourced from PubChem (CID 60538187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).