N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide

C24H23N3O5S — CID 18905434

IUPACN-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)C(=O)Nc1ccccc1OC
InChIInChI=1S/C24H23N3O5S/c1-3-22(24(29)26-20-9-4-5-10-21(20)32-2)33-19-8-6-7-17(15-19)25-23(28)16-11-13-18(14-12-16)27(30)31/h4-15,22H,3H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyJUUPXDLDMLAZME-UHFFFAOYSA-N
MW465.53 g/mol
LogP5.37
Rot. Bonds9

About N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide

N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 18905434) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
PubChem CID18905434
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC NameN-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)C(=O)Nc1ccccc1OC
InChIInChI=1S/C24H23N3O5S/c1-3-22(24(29)26-20-9-4-5-10-21(20)32-2)33-19-8-6-7-17(15-19)25-23(28)16-11-13-18(14-12-16)27(30)31/h4-15,22H,3H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyJUUPXDLDMLAZME-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'}

Analyze N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905404
N-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905415
N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905419
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)butanamide
CID 19317020
N-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905426
N-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905300
N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902852
N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18905147
3-methoxy-N-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18903426
4-nitro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18905455
N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18905135
N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905421

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide (CID 18905434) is N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide is CCC(Sc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)C(=O)Nc1ccccc1OC.
What is the InChIKey of N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The InChIKey is JUUPXDLDMLAZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-3-22(24(29)26-20-9-4-5-10-21(20)32-2)33-19-8-6-7-17(15-19)25-23(28)16-11-13-18(14-12-16)27(30)31/h4-15,22H,3H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
N-[3-[1-(2-methoxyanilino)-1-oxobutan-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-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 18905434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).