2-(difluoromethylsulfanyl)-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide

C20H22F2N4O3S2 — CID 55992434

IUPAC2-(difluoromethylsulfanyl)-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide
SMILESCN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2cccnc2SC(F)F)c1
InChIInChI=1S/C20H22F2N4O3S2/c1-26-12-4-2-3-10-17(26)25-31(28,29)15-8-5-7-14(13-15)24-18(27)16-9-6-11-23-19(16)30-20(21)22/h5-9,11,13,20H,2-4,10,12H2,1H3,(H,24,27)/b25-17+
InChIKeyFQRRSMJDWYROOP-KOEQRZSOSA-N
MW468.55 g/mol
LogP4.24
Rot. Bonds6

About 2-(difluoromethylsulfanyl)-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide

2-(difluoromethylsulfanyl)-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide (PubChem CID 55992434) has the molecular formula C20H22F2N4O3S2 and a molecular weight of 468.55 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide
PubChem CID55992434
Molecular FormulaC20H22F2N4O3S2
Molecular Weight468.55 g/mol
Exact Mass468.11
IUPAC Name2-(difluoromethylsulfanyl)-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide
SMILESCN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2cccnc2SC(F)F)c1
InChIInChI=1S/C20H22F2N4O3S2/c1-26-12-4-2-3-10-17(26)25-31(28,29)15-8-5-7-14(13-15)24-18(27)16-9-6-11-23-19(16)30-20(21)22/h5-9,11,13,20H,2-4,10,12H2,1H3,(H,24,27)/b25-17+
InChIKeyFQRRSMJDWYROOP-KOEQRZSOSA-N
XLogP4.24
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(difluoromethylsulfanyl)-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide
CID 60549421
2-(difluoromethylsulfanyl)-N-(3-methylsulfonylphenyl)pyridine-3-carboxamide
CID 134013198
N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]quinoline-4-carboxamide
CID 76867418
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]acetamide
CID 166180766
4-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-2-carboxamide
CID 55810712
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]thiadiazole-5-carboxamide
CID 55920328
2,5-dimethyl-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1-pyridin-3-ylpyrrole-3-carboxamide
CID 55992188
3-(dimethylamino)-N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]benzamide
CID 60549464
2-(N-methylanilino)-N-[3-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 60530575
2-fluoro-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-(propan-2-ylsulfamoyl)benzamide
CID 55880493
N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide
CID 78905603
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide
CID 55881637

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide?
The IUPAC name of 2-(difluoromethylsulfanyl)-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide (CID 55992434) is 2-(difluoromethylsulfanyl)-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(difluoromethylsulfanyl)-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide is CN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2cccnc2SC(F)F)c1.
What is the InChIKey of 2-(difluoromethylsulfanyl)-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide?
The InChIKey is FQRRSMJDWYROOP-KOEQRZSOSA-N. The full InChI is InChI=1S/C20H22F2N4O3S2/c1-26-12-4-2-3-10-17(26)25-31(28,29)15-8-5-7-14(13-15)24-18(27)16-9-6-11-23-19(16)30-20(21)22/h5-9,11,13,20H,2-4,10,12H2,1H3,(H,24,27)/b25-17+.
What are the key properties of 2-(difluoromethylsulfanyl)-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide?
2-(difluoromethylsulfanyl)-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide has a molecular weight of 468.55 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide is sourced from PubChem (CID 55992434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).