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

C24H23N3O5S — CID 18905300

IUPACN-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
SMILESCCOc1ccccc1NC(=O)C(C)Sc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C24H23N3O5S/c1-3-32-22-10-5-4-9-21(22)26-23(28)16(2)33-20-8-6-7-18(15-20)25-24(29)17-11-13-19(14-12-17)27(30)31/h4-16H,3H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyLANZEBOJOYRNQR-UHFFFAOYSA-N
MW465.53 g/mol
LogP5.37
Rot. Bonds9

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

N-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 18905300) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
PubChem CID18905300
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC NameN-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
SMILESCCOc1ccccc1NC(=O)C(C)Sc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C24H23N3O5S/c1-3-32-22-10-5-4-9-21(22)26-23(28)16(2)33-20-8-6-7-18(15-20)25-24(29)17-11-13-19(14-12-17)27(30)31/h4-16H,3H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyLANZEBOJOYRNQR-UHFFFAOYSA-N
XLogP5.37
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 55.37
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-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905434
N-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905275
N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905271
N-[3-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905266
N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19309675
N-[(Z)-3-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304781
N-(2-ethoxy-4-fluorophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 87006146
2-hydroxy-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 18905317
N-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908179
N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905320
N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 19298541
N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902852

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide (CID 18905300) is N-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide is CCOc1ccccc1NC(=O)C(C)Sc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The InChIKey is LANZEBOJOYRNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-3-32-22-10-5-4-9-21(22)26-23(28)16(2)33-20-8-6-7-18(15-20)25-24(29)17-11-13-19(14-12-17)27(30)31/h4-16H,3H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of N-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
N-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 465.53 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 18905300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).