4-[2-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-[3-(4-bromo-2-nitroanilino)-3-oxopropyl]benzamide

C23H21BrN4O5S — CID 142065418

IUPAC4-[2-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-[3-(4-bromo-2-nitroanilino)-3-oxopropyl]benzamide
SMILESC=S(N)(=O)c1ccccc1-c1ccc(C(=O)NCCC(=O)Nc2ccc(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H21BrN4O5S/c1-34(25,33)21-5-3-2-4-18(21)15-6-8-16(9-7-15)23(30)26-13-12-22(29)27-19-11-10-17(24)14-20(19)28(31)32/h2-11,14H,1,12-13H2,(H2,25,33)(H,26,30)(H,27,29)
InChIKeyUFOKFPWPUIHLLX-UHFFFAOYSA-N
MW545.42 g/mol
LogP3.73
Rot. Bonds8

About 4-[2-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-[3-(4-bromo-2-nitroanilino)-3-oxopropyl]benzamide

4-[2-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-[3-(4-bromo-2-nitroanilino)-3-oxopropyl]benzamide (PubChem CID 142065418) has the molecular formula C23H21BrN4O5S and a molecular weight of 545.42 g/mol. Its IUPAC name is 4-[2-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-[3-(4-bromo-2-nitroanilino)-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-[2-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-[3-(4-bromo-2-nitroanilino)-3-oxopropyl]benzamide
PubChem CID142065418
Molecular FormulaC23H21BrN4O5S
Molecular Weight545.42 g/mol
Exact Mass544.04
IUPAC Name4-[2-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-[3-(4-bromo-2-nitroanilino)-3-oxopropyl]benzamide
SMILESC=S(N)(=O)c1ccccc1-c1ccc(C(=O)NCCC(=O)Nc2ccc(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H21BrN4O5S/c1-34(25,33)21-5-3-2-4-18(21)15-6-8-16(9-7-15)23(30)26-13-12-22(29)27-19-11-10-17(24)14-20(19)28(31)32/h2-11,14H,1,12-13H2,(H2,25,33)(H,26,30)(H,27,29)
InChIKeyUFOKFPWPUIHLLX-UHFFFAOYSA-N
XLogP3.73
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.42
LogP ≤ 53.73
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4,5-difluoro-2-nitroanilino)-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide
CID 10118025
N-[3-oxo-3-(2-sulfamoylanilino)propyl]-4-(2-sulfamoylphenyl)benzamide
CID 10207318
N-(4-bromo-2-nitrophenyl)-2-[[4-(2-methylsulfonylphenyl)benzoyl]amino]benzamide
CID 10232263
N-[3-(2-nitroanilino)-3-oxopropyl]benzamide
CID 62707198
N-(4-bromophenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 36838470
N-[3-(4-bromoanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2598747
2-anilino-N-(4-bromo-2-nitrophenyl)acetamide
CID 60860936
(4-bromo-2-nitrophenyl)urea
CID 54074030
4-bromo-N-[3-(4-bromo-2-chloroanilino)-3-oxopropyl]benzamide
CID 26239604
N-(4-bromo-2-nitrophenyl)-3-oxobutanamide
CID 4136951
2-(4-bromo-2-nitroanilino)ethanesulfonamide
CID 43552407
2-(4-aminophenyl)-N-(4-bromo-2-nitrophenyl)acetamide
CID 43711570

Frequently Asked Questions

What is the IUPAC name of 4-[2-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-[3-(4-bromo-2-nitroanilino)-3-oxopropyl]benzamide?
The IUPAC name of 4-[2-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-[3-(4-bromo-2-nitroanilino)-3-oxopropyl]benzamide (CID 142065418) is 4-[2-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-[3-(4-bromo-2-nitroanilino)-3-oxopropyl]benzamide.
What is the SMILES notation for 4-[2-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-[3-(4-bromo-2-nitroanilino)-3-oxopropyl]benzamide?
The canonical SMILES for 4-[2-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-[3-(4-bromo-2-nitroanilino)-3-oxopropyl]benzamide is C=S(N)(=O)c1ccccc1-c1ccc(C(=O)NCCC(=O)Nc2ccc(Br)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[2-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-[3-(4-bromo-2-nitroanilino)-3-oxopropyl]benzamide?
The InChIKey is UFOKFPWPUIHLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O5S/c1-34(25,33)21-5-3-2-4-18(21)15-6-8-16(9-7-15)23(30)26-13-12-22(29)27-19-11-10-17(24)14-20(19)28(31)32/h2-11,14H,1,12-13H2,(H2,25,33)(H,26,30)(H,27,29).
What are the key properties of 4-[2-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-[3-(4-bromo-2-nitroanilino)-3-oxopropyl]benzamide?
4-[2-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-[3-(4-bromo-2-nitroanilino)-3-oxopropyl]benzamide has a molecular weight of 545.42 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-[3-(4-bromo-2-nitroanilino)-3-oxopropyl]benzamide is sourced from PubChem (CID 142065418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).