N-(pyridin-2-ylmethyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide

C18H12F4N4O3S2 — CID 46888057

IUPACN-(pyridin-2-ylmethyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide
SMILESNS(=O)(=O)c1cnc(Sc2c(F)c(F)cc(F)c2F)c(C(=O)NCc2ccccn2)c1
InChIInChI=1S/C18H12F4N4O3S2/c19-12-6-13(20)15(22)16(14(12)21)30-18-11(5-10(8-26-18)31(23,28)29)17(27)25-7-9-3-1-2-4-24-9/h1-6,8H,7H2,(H,25,27)(H2,23,28,29)
InChIKeyUCCQGLWDGDGAGF-UHFFFAOYSA-N
MW472.45 g/mol
LogP2.76
Rot. Bonds6

About N-(pyridin-2-ylmethyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide

N-(pyridin-2-ylmethyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide (PubChem CID 46888057) has the molecular formula C18H12F4N4O3S2 and a molecular weight of 472.45 g/mol. Its IUPAC name is N-(pyridin-2-ylmethyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(pyridin-2-ylmethyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide
PubChem CID46888057
Molecular FormulaC18H12F4N4O3S2
Molecular Weight472.45 g/mol
Exact Mass472.03
IUPAC NameN-(pyridin-2-ylmethyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide
SMILESNS(=O)(=O)c1cnc(Sc2c(F)c(F)cc(F)c2F)c(C(=O)NCc2ccccn2)c1
InChIInChI=1S/C18H12F4N4O3S2/c19-12-6-13(20)15(22)16(14(12)21)30-18-11(5-10(8-26-18)31(23,28)29)17(27)25-7-9-3-1-2-4-24-9/h1-6,8H,7H2,(H,25,27)(H2,23,28,29)
InChIKeyUCCQGLWDGDGAGF-UHFFFAOYSA-N
XLogP2.76
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-phenylethyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide
CID 44201382
6-Benzenesulfonyl-N-(4-fluoro-phenyl)-1-oxy-nicotinamide
CID 9969483
5-(Phenylsulfonyl)-2-(trifluoromethyl)-N-(1-{[6-(trifluoromethyl)pyridin-3-yl]carbonyl}piperidin-4-yl)benzenesulfonamide
CID 46229389
N-(2,4-difluorophenyl)-6-(isopropylsulfonyl)nicotinamide
CID 1486242
1-(Benzenesulfonyl)-4-[2-(methylsulfanyl)pyridine-3-carbonyl]piperazine
CID 2102508
N-(3-Aminopropyl)-5-(aminosulfonyl)-2-[(2,3,5,6-tetrafluorophenyl)thio]nicotinamide
CID 46861804
5-(Aminosulfonyl)-N-(pyridin-2-ylmethyl)-2-(pyridin-2-ylthio)benzamide
CID 46887939
5-(Aminosulfonyl)-N-ethyl-2-(phenylthio)nicotinamide
CID 46887974
5-(Aminosulfonyl)-2-(phenylthio)-N-propylnicotinamide
CID 46888012
5-(Aminosulfonyl)-N-ethyl-2-[(3-fluorophenyl)thio]nicotinamide
CID 46888058
5-(Aminosulfonyl)-N-(3-methoxypropyl)-2-[(3-fluorophe-nyl)thio]nicotinamide
CID 46888060
5-(Aminosulfonyl)-N-(3-methoxypropyl)-2-[(2,3,5,6-tetrafluorophenyl)thio]nicotinamide
CID 46888061

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-2-ylmethyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide?
The IUPAC name of N-(pyridin-2-ylmethyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide (CID 46888057) is N-(pyridin-2-ylmethyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-(pyridin-2-ylmethyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide?
The canonical SMILES for N-(pyridin-2-ylmethyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide is NS(=O)(=O)c1cnc(Sc2c(F)c(F)cc(F)c2F)c(C(=O)NCc2ccccn2)c1.
What is the InChIKey of N-(pyridin-2-ylmethyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide?
The InChIKey is UCCQGLWDGDGAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N4O3S2/c19-12-6-13(20)15(22)16(14(12)21)30-18-11(5-10(8-26-18)31(23,28)29)17(27)25-7-9-3-1-2-4-24-9/h1-6,8H,7H2,(H,25,27)(H2,23,28,29).
What are the key properties of N-(pyridin-2-ylmethyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide?
N-(pyridin-2-ylmethyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide has a molecular weight of 472.45 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-2-ylmethyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 46888057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).