3-nitro-N-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide

C23H18F3N3O4S — CID 23098947

IUPAC3-nitro-N-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide
SMILESCC(Sc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H18F3N3O4S/c1-14(21(30)28-18-6-3-5-16(13-18)23(24,25)26)34-20-10-8-17(9-11-20)27-22(31)15-4-2-7-19(12-15)29(32)33/h2-14H,1H3,(H,27,31)(H,28,30)
InChIKeyUMXOHRRXCRPDDO-UHFFFAOYSA-N
MW489.48 g/mol
LogP5.99
Rot. Bonds7

About 3-nitro-N-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide

3-nitro-N-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide (PubChem CID 23098947) has the molecular formula C23H18F3N3O4S and a molecular weight of 489.48 g/mol. Its IUPAC name is 3-nitro-N-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide
PubChem CID23098947
Molecular FormulaC23H18F3N3O4S
Molecular Weight489.48 g/mol
Exact Mass489.10
IUPAC Name3-nitro-N-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide
SMILESCC(Sc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H18F3N3O4S/c1-14(21(30)28-18-6-3-5-16(13-18)23(24,25)26)34-20-10-8-17(9-11-20)27-22(31)15-4-2-7-19(12-15)29(32)33/h2-14H,1H3,(H,27,31)(H,28,30)
InChIKeyUMXOHRRXCRPDDO-UHFFFAOYSA-N
XLogP5.99
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.48
LogP ≤ 55.99
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-[(3-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096033
N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 21169434
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
N-[4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 22782384
N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18904994
2-[4-(phenylcarbamoylamino)phenyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 19712375
3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 709324
2-[[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785193
N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18905001
4-[(4-nitrobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1118911
3-methoxy-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide
CID 18903236
N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21171090

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide?
The IUPAC name of 3-nitro-N-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide (CID 23098947) is 3-nitro-N-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3-nitro-N-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 3-nitro-N-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide is CC(Sc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-nitro-N-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide?
The InChIKey is UMXOHRRXCRPDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O4S/c1-14(21(30)28-18-6-3-5-16(13-18)23(24,25)26)34-20-10-8-17(9-11-20)27-22(31)15-4-2-7-19(12-15)29(32)33/h2-14H,1H3,(H,27,31)(H,28,30).
What are the key properties of 3-nitro-N-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide?
3-nitro-N-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 489.48 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 23098947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).