N-[3-(4,5-difluoro-2-nitroanilino)-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide

C22H18F2N4O6S — CID 10118025

IUPACN-[3-(4,5-difluoro-2-nitroanilino)-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc(C(=O)NCCC(=O)Nc2cc(F)c(F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H18F2N4O6S/c23-16-11-18(19(28(31)32)12-17(16)24)27-21(29)9-10-26-22(30)14-7-5-13(6-8-14)15-3-1-2-4-20(15)35(25,33)34/h1-8,11-12H,9-10H2,(H,26,30)(H,27,29)(H2,25,33,34)
InChIKeyCBSSVVKGMKCGHY-UHFFFAOYSA-N
MW504.47 g/mol
LogP2.95
Rot. Bonds8

About N-[3-(4,5-difluoro-2-nitroanilino)-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide

N-[3-(4,5-difluoro-2-nitroanilino)-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide (PubChem CID 10118025) has the molecular formula C22H18F2N4O6S and a molecular weight of 504.47 g/mol. Its IUPAC name is N-[3-(4,5-difluoro-2-nitroanilino)-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide.

Molecular Properties

Compound NameN-[3-(4,5-difluoro-2-nitroanilino)-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide
PubChem CID10118025
Molecular FormulaC22H18F2N4O6S
Molecular Weight504.47 g/mol
Exact Mass504.09
IUPAC NameN-[3-(4,5-difluoro-2-nitroanilino)-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc(C(=O)NCCC(=O)Nc2cc(F)c(F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H18F2N4O6S/c23-16-11-18(19(28(31)32)12-17(16)24)27-21(29)9-10-26-22(30)14-7-5-13(6-8-14)15-3-1-2-4-20(15)35(25,33)34/h1-8,11-12H,9-10H2,(H,26,30)(H,27,29)(H2,25,33,34)
InChIKeyCBSSVVKGMKCGHY-UHFFFAOYSA-N
XLogP2.95
TPSA161.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 52.95
H-Bond Donors ≤ 53
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

4-[2-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-[3-(4-bromo-2-nitroanilino)-3-oxopropyl]benzamide
CID 142065418
N-[3-oxo-3-(2-sulfamoylanilino)propyl]-4-(2-sulfamoylphenyl)benzamide
CID 10207318
N-[3-(2-nitroanilino)-3-oxopropyl]benzamide
CID 62707198
N-[3-(2,5-difluoroanilino)-3-oxopropyl]-4-nitrobenzamide
CID 4794523
2-chloro-N-(4,5-difluoro-2-nitrophenyl)acetamide
CID 83309276
N-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 7751857
N-[3-(2-ethylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2674902
N-(4-bromo-2-nitrophenyl)-2-[[4-(2-methylsulfonylphenyl)benzoyl]amino]benzamide
CID 10232263
N-ethyl-4-methyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 55782763
N-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]-3-methylbenzamide
CID 17191402
3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-1-ylphenyl)propanamide
CID 37322815
4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzenesulfonamide
CID 55681041

Frequently Asked Questions

What is the IUPAC name of N-[3-(4,5-difluoro-2-nitroanilino)-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide?
The IUPAC name of N-[3-(4,5-difluoro-2-nitroanilino)-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide (CID 10118025) is N-[3-(4,5-difluoro-2-nitroanilino)-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide.
What is the SMILES notation for N-[3-(4,5-difluoro-2-nitroanilino)-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide?
The canonical SMILES for N-[3-(4,5-difluoro-2-nitroanilino)-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide is NS(=O)(=O)c1ccccc1-c1ccc(C(=O)NCCC(=O)Nc2cc(F)c(F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[3-(4,5-difluoro-2-nitroanilino)-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide?
The InChIKey is CBSSVVKGMKCGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O6S/c23-16-11-18(19(28(31)32)12-17(16)24)27-21(29)9-10-26-22(30)14-7-5-13(6-8-14)15-3-1-2-4-20(15)35(25,33)34/h1-8,11-12H,9-10H2,(H,26,30)(H,27,29)(H2,25,33,34).
What are the key properties of N-[3-(4,5-difluoro-2-nitroanilino)-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide?
N-[3-(4,5-difluoro-2-nitroanilino)-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide has a molecular weight of 504.47 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,5-difluoro-2-nitroanilino)-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide is sourced from PubChem (CID 10118025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).