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

C29H25N3O5S — CID 21168074

IUPACN-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
SMILESCCOc1ccccc1NC(=O)C(Sc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1
InChIInChI=1S/C29H25N3O5S/c1-2-37-26-14-7-6-13-25(26)31-29(34)27(20-9-4-3-5-10-20)38-24-17-15-22(16-18-24)30-28(33)21-11-8-12-23(19-21)32(35)36/h3-19,27H,2H2,1H3,(H,30,33)(H,31,34)
InChIKeyQABCGBNIDBJNJG-UHFFFAOYSA-N
MW527.60 g/mol
LogP6.72
Rot. Bonds10

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

N-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 21168074) has the molecular formula C29H25N3O5S and a molecular weight of 527.60 g/mol. Its IUPAC name is N-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
PubChem CID21168074
Molecular FormulaC29H25N3O5S
Molecular Weight527.60 g/mol
Exact Mass527.15
IUPAC NameN-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
SMILESCCOc1ccccc1NC(=O)C(Sc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1
InChIInChI=1S/C29H25N3O5S/c1-2-37-26-14-7-6-13-25(26)31-29(34)27(20-9-4-3-5-10-20)38-24-17-15-22(16-18-24)30-28(33)21-11-8-12-23(19-21)32(35)36/h3-19,27H,2H2,1H3,(H,30,33)(H,31,34)
InChIKeyQABCGBNIDBJNJG-UHFFFAOYSA-N
XLogP6.72
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 56.72
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

methyl 2-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 21169046
N-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21169111
N-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23100209
3-methyl-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23101136
N-[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 8926951
N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 23099727
(2R)-N-(2-ethoxyphenyl)-2-(4-fluorophenyl)sulfanyl-2-phenylacetamide
CID 7228798
N-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905213
N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21171090
N-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 23095714
N-(2-ethoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide
CID 23101245
N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21169110

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide (CID 21168074) is N-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide is CCOc1ccccc1NC(=O)C(Sc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1.
What is the InChIKey of N-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?
The InChIKey is QABCGBNIDBJNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O5S/c1-2-37-26-14-7-6-13-25(26)31-29(34)27(20-9-4-3-5-10-20)38-24-17-15-22(16-18-24)30-28(33)21-11-8-12-23(19-21)32(35)36/h3-19,27H,2H2,1H3,(H,30,33)(H,31,34).
What are the key properties of N-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?
N-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 527.60 g/mol, XLogP of 6.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 21168074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).