N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide

C24H23N3O5S — CID 18905147

IUPACN-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
SMILESCCC(Sc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C24H23N3O5S/c1-3-22(24(29)26-17-8-5-11-20(14-17)32-2)33-21-12-6-9-18(15-21)25-23(28)16-7-4-10-19(13-16)27(30)31/h4-15,22H,3H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyDOPKIIYFAJEQEM-UHFFFAOYSA-N
MW465.53 g/mol
LogP5.37
Rot. Bonds9

About N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide

N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 18905147) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
PubChem CID18905147
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC NameN-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
SMILESCCC(Sc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C24H23N3O5S/c1-3-22(24(29)26-17-8-5-11-20(14-17)32-2)33-21-12-6-9-18(15-21)25-23(28)16-7-4-10-19(13-16)27(30)31/h4-15,22H,3H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyDOPKIIYFAJEQEM-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

3-methoxy-N-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18903426
N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18905128
2-chloro-5-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18905160
N-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide
CID 18903385
N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18905135
N-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 19298507
N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905434
N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905419
N-(3-methoxyphenyl)-2-phenylsulfanylbutanamide
CID 23886285
N-[3-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide
CID 18903384
N-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905426
methyl 2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18910625

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide?
The IUPAC name of N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide (CID 18905147) is N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide is CCC(Sc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)C(=O)Nc1cccc(OC)c1.
What is the InChIKey of N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide?
The InChIKey is DOPKIIYFAJEQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-3-22(24(29)26-17-8-5-11-20(14-17)32-2)33-21-12-6-9-18(15-21)25-23(28)16-7-4-10-19(13-16)27(30)31/h4-15,22H,3H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide?
N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-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-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 18905147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).