N-[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide

C28H23N3O5S — CID 23101348

IUPACN-[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
SMILESCOc1cccc(NC(=O)C(Sc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c2ccccc2)c1
InChIInChI=1S/C28H23N3O5S/c1-36-24-9-5-8-22(18-24)30-28(33)26(19-6-3-2-4-7-19)37-25-16-12-21(13-17-25)29-27(32)20-10-14-23(15-11-20)31(34)35/h2-18,26H,1H3,(H,29,32)(H,30,33)
InChIKeyUUMMJGISMDSQCS-UHFFFAOYSA-N
MW513.58 g/mol
LogP6.33
Rot. Bonds9

About N-[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide

N-[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 23101348) has the molecular formula C28H23N3O5S and a molecular weight of 513.58 g/mol. Its IUPAC name is N-[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
PubChem CID23101348
Molecular FormulaC28H23N3O5S
Molecular Weight513.58 g/mol
Exact Mass513.14
IUPAC NameN-[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
SMILESCOc1cccc(NC(=O)C(Sc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c2ccccc2)c1
InChIInChI=1S/C28H23N3O5S/c1-36-24-9-5-8-22(18-24)30-28(33)26(19-6-3-2-4-7-19)37-25-16-12-21(13-17-25)29-27(32)20-10-14-23(15-11-20)31(34)35/h2-18,26H,1H3,(H,29,32)(H,30,33)
InChIKeyUUMMJGISMDSQCS-UHFFFAOYSA-N
XLogP6.33
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.58
LogP ≤ 56.33
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-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 23100207
N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905511
N-[4-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 23101156
N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21170234
N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905470
N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21169110
N-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 23101599
N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21169483
N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21168810
4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18903794
N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21169445
N-[(Z)-1-(3-methoxyphenyl)-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19309578

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide (CID 23101348) is N-[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide is COc1cccc(NC(=O)C(Sc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c2ccccc2)c1.
What is the InChIKey of N-[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?
The InChIKey is UUMMJGISMDSQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O5S/c1-36-24-9-5-8-22(18-24)30-28(33)26(19-6-3-2-4-7-19)37-25-16-12-21(13-17-25)29-27(32)20-10-14-23(15-11-20)31(34)35/h2-18,26H,1H3,(H,29,32)(H,30,33).
What are the key properties of N-[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?
N-[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 513.58 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 23101348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).