N-[4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide

C24H23N3O4S — CID 22782384

IUPACN-[4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
SMILESCc1cc(C)cc(NC(=O)C(C)Sc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c1
InChIInChI=1S/C24H23N3O4S/c1-15-11-16(2)13-20(12-15)26-23(28)17(3)32-22-9-7-19(8-10-22)25-24(29)18-5-4-6-21(14-18)27(30)31/h4-14,17H,1-3H3,(H,25,29)(H,26,28)
InChIKeyIIKAGXZGZVGOHW-UHFFFAOYSA-N
MW449.53 g/mol
LogP5.58
Rot. Bonds7

About N-[4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide

N-[4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 22782384) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
PubChem CID22782384
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC NameN-[4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
SMILESCc1cc(C)cc(NC(=O)C(C)Sc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c1
InChIInChI=1S/C24H23N3O4S/c1-15-11-16(2)13-20(12-15)26-23(28)17(3)32-22-9-7-19(8-10-22)25-24(29)18-5-4-6-21(14-18)27(30)31/h4-14,17H,1-3H3,(H,25,29)(H,26,28)
InChIKeyIIKAGXZGZVGOHW-UHFFFAOYSA-N
XLogP5.58
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.58
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

N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 21169434
4-[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096033
3-nitro-N-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide
CID 23098947
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18904994
N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51159201
N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18905001
N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18905128
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
CID 7375379
N-[4-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 23101156
N-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905275
N-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 22775346

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide (CID 22782384) is N-[4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide is Cc1cc(C)cc(NC(=O)C(C)Sc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c1.
What is the InChIKey of N-[4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide?
The InChIKey is IIKAGXZGZVGOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-15-11-16(2)13-20(12-15)26-23(28)17(3)32-22-9-7-19(8-10-22)25-24(29)18-5-4-6-21(14-18)27(30)31/h4-14,17H,1-3H3,(H,25,29)(H,26,28).
What are the key properties of N-[4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide?
N-[4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 449.53 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 22782384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).