N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide

C24H21N3O5S — CID 18904994

IUPACN-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
SMILESCC(=O)c1ccc(NC(=O)C(C)Sc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1
InChIInChI=1S/C24H21N3O5S/c1-15(28)17-9-11-19(12-10-17)25-23(29)16(2)33-22-8-4-6-20(14-22)26-24(30)18-5-3-7-21(13-18)27(31)32/h3-14,16H,1-2H3,(H,25,29)(H,26,30)
InChIKeyHPWZSVSJZKPIHE-UHFFFAOYSA-N
MW463.52 g/mol
LogP5.17
Rot. Bonds8

About N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide

N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 18904994) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
PubChem CID18904994
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC NameN-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
SMILESCC(=O)c1ccc(NC(=O)C(C)Sc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1
InChIInChI=1S/C24H21N3O5S/c1-15(28)17-9-11-19(12-10-17)25-23(29)16(2)33-22-8-4-6-20(14-22)26-24(30)18-5-3-7-21(13-18)27(31)32/h3-14,16H,1-2H3,(H,25,29)(H,26,30)
InChIKeyHPWZSVSJZKPIHE-UHFFFAOYSA-N
XLogP5.17
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.52
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18905001
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
N-[4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 22782384
3-nitro-N-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide
CID 23098947
N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905271
N-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905275
N-[3-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905266
N-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905426
2-hydroxy-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 18905317
N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905320
N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901250

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide?
The IUPAC name of N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide (CID 18904994) is N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide is CC(=O)c1ccc(NC(=O)C(C)Sc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1.
What is the InChIKey of N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide?
The InChIKey is HPWZSVSJZKPIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-15(28)17-9-11-19(12-10-17)25-23(29)16(2)33-22-8-4-6-20(14-22)26-24(30)18-5-3-7-21(13-18)27(31)32/h3-14,16H,1-2H3,(H,25,29)(H,26,30).
What are the key properties of N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide?
N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 463.52 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 18904994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).