2-(difluoromethylsulfanyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyridine-3-carboxamide

C16H16F2N4O5S2 — CID 24551377

IUPAC2-(difluoromethylsulfanyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)c2cccnc2SC(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16F2N4O5S2/c1-29(26,27)10-4-5-12(13(9-10)22(24)25)19-7-8-20-14(23)11-3-2-6-21-15(11)28-16(17)18/h2-6,9,16,19H,7-8H2,1H3,(H,20,23)
InChIKeyDYTKWEGOSDHZHE-UHFFFAOYSA-N
MW446.46 g/mol
LogP2.55
Rot. Bonds9

About 2-(difluoromethylsulfanyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyridine-3-carboxamide

2-(difluoromethylsulfanyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyridine-3-carboxamide (PubChem CID 24551377) has the molecular formula C16H16F2N4O5S2 and a molecular weight of 446.46 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyridine-3-carboxamide
PubChem CID24551377
Molecular FormulaC16H16F2N4O5S2
Molecular Weight446.46 g/mol
Exact Mass446.05
IUPAC Name2-(difluoromethylsulfanyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)c2cccnc2SC(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16F2N4O5S2/c1-29(26,27)10-4-5-12(13(9-10)22(24)25)19-7-8-20-14(23)11-3-2-6-21-15(11)28-16(17)18/h2-6,9,16,19H,7-8H2,1H3,(H,20,23)
InChIKeyDYTKWEGOSDHZHE-UHFFFAOYSA-N
XLogP2.55
TPSA131.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(propan-2-ylcarbamoylamino)benzamide
CID 46637814
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide
CID 41283983
2-bromo-5-fluoro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 27336507
2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 31644062
2-fluoro-5-(methylsulfamoyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 55430274
2-(difluoromethylsulfanyl)-N-(3-methylsulfonylphenyl)pyridine-3-carboxamide
CID 134013198
3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 24551372
(2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide
CID 25493936
5-(2-methylpropyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-pyrazole-3-carboxamide
CID 55914121
N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
CID 78868278
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 18286310
2-methoxy-N-[(2S)-3-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 55934804

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-(difluoromethylsulfanyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyridine-3-carboxamide (CID 24551377) is 2-(difluoromethylsulfanyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(difluoromethylsulfanyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyridine-3-carboxamide is CS(=O)(=O)c1ccc(NCCNC(=O)c2cccnc2SC(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(difluoromethylsulfanyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyridine-3-carboxamide?
The InChIKey is DYTKWEGOSDHZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O5S2/c1-29(26,27)10-4-5-12(13(9-10)22(24)25)19-7-8-20-14(23)11-3-2-6-21-15(11)28-16(17)18/h2-6,9,16,19H,7-8H2,1H3,(H,20,23).
What are the key properties of 2-(difluoromethylsulfanyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyridine-3-carboxamide?
2-(difluoromethylsulfanyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyridine-3-carboxamide has a molecular weight of 446.46 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 24551377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).