4-nitro-N-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]benzamide

C29H25N3O4S — CID 19318673

IUPAC4-nitro-N-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]benzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25N3O4S/c1-2-27(29(34)31(23-11-5-3-6-12-23)24-13-7-4-8-14-24)37-26-15-9-10-22(20-26)30-28(33)21-16-18-25(19-17-21)32(35)36/h3-20,27H,2H2,1H3,(H,30,33)
InChIKeyGJJIDVUYQGGGCG-UHFFFAOYSA-N
MW511.60 g/mol
LogP7.08
Rot. Bonds9

About 4-nitro-N-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]benzamide

4-nitro-N-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]benzamide (PubChem CID 19318673) has the molecular formula C29H25N3O4S and a molecular weight of 511.60 g/mol. Its IUPAC name is 4-nitro-N-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]benzamide
PubChem CID19318673
Molecular FormulaC29H25N3O4S
Molecular Weight511.60 g/mol
Exact Mass511.16
IUPAC Name4-nitro-N-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]benzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25N3O4S/c1-2-27(29(34)31(23-11-5-3-6-12-23)24-13-7-4-8-14-24)37-26-15-9-10-22(20-26)30-28(33)21-16-18-25(19-17-21)32(35)36/h3-20,27H,2H2,1H3,(H,30,33)
InChIKeyGJJIDVUYQGGGCG-UHFFFAOYSA-N
XLogP7.08
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.60
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905419
N-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905426
N-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905415
N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905434
4-nitro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18905455
N-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905404
N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22784230
4-cyano-3-methyl-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-N-phenylthiophene-2-carboxamide
CID 18910784
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N,N-diphenylbutanamide
CID 19318663
N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905421
N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19300711
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
CID 18905322

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]benzamide?
The IUPAC name of 4-nitro-N-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]benzamide (CID 19318673) is 4-nitro-N-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 4-nitro-N-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 4-nitro-N-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]benzamide is CCC(Sc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)C(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-nitro-N-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]benzamide?
The InChIKey is GJJIDVUYQGGGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4S/c1-2-27(29(34)31(23-11-5-3-6-12-23)24-13-7-4-8-14-24)37-26-15-9-10-22(20-26)30-28(33)21-16-18-25(19-17-21)32(35)36/h3-20,27H,2H2,1H3,(H,30,33).
What are the key properties of 4-nitro-N-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]benzamide?
4-nitro-N-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 511.60 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 19318673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).