N-(4-aminobutyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide

C16H16F4N4O3S2 — CID 46861804

IUPACN-(4-aminobutyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide
SMILESNCCCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C16H16F4N4O3S2/c17-10-6-11(18)13(20)14(12(10)19)28-16-9(15(25)23-4-2-1-3-21)5-8(7-24-16)29(22,26)27/h5-7H,1-4,21H2,(H,23,25)(H2,22,26,27)
InChIKeyQGHOBAGZKQWLLO-UHFFFAOYSA-N
MW452.46 g/mol
LogP1.91
Rot. Bonds8

About N-(4-aminobutyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide

N-(4-aminobutyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide (PubChem CID 46861804) has the molecular formula C16H16F4N4O3S2 and a molecular weight of 452.46 g/mol. Its IUPAC name is N-(4-aminobutyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide
PubChem CID46861804
Molecular FormulaC16H16F4N4O3S2
Molecular Weight452.46 g/mol
Exact Mass452.06
IUPAC NameN-(4-aminobutyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide
SMILESNCCCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C16H16F4N4O3S2/c17-10-6-11(18)13(20)14(12(10)19)28-16-9(15(25)23-4-2-1-3-21)5-8(7-24-16)29(22,26)27/h5-7H,1-4,21H2,(H,23,25)(H2,22,26,27)
InChIKeyQGHOBAGZKQWLLO-UHFFFAOYSA-N
XLogP1.91
TPSA128.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
N-(3-methoxypropyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide
CID 44201383
N-tert-butyl-2-phenylsulfanylpyridine-3-carboxamide
CID 2457942
2-(methylsulfanyl)-N-[3-(pyrrolidine-1-sulfonyl)phenyl]pyridine-3-carboxamide
CID 3672825
N-cyclohexyl-2-phenylsulfanylpyridine-3-carboxamide
CID 8083388
6-Benzenesulfonyl-N-(4-fluoro-phenyl)-1-oxy-nicotinamide
CID 9969483
6-Cyclopentanesulfonyl-N-(4-fluoro-phenyl)-1-oxy-nicotinamide
CID 21878309
N-(2,4-difluorophenyl)-6-(isopropylsulfonyl)nicotinamide
CID 1486242
1-(Benzenesulfonyl)-4-[2-(methylsulfanyl)pyridine-3-carbonyl]piperazine
CID 2102508
N-cycloheptyl-2-phenylsulfanylpyridine-3-carboxamide
CID 2448573
2-(methylsulfanyl)-N-[4-(pyrrolidine-1-sulfonyl)phenyl]pyridine-3-carboxamide
CID 2573129
5-(Aminosulfonyl)-N-ethyl-2-(phenylthio)nicotinamide
CID 46887974

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide?
The IUPAC name of N-(4-aminobutyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide (CID 46861804) is N-(4-aminobutyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-(4-aminobutyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide?
The canonical SMILES for N-(4-aminobutyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide is NCCCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1c(F)c(F)cc(F)c1F.
What is the InChIKey of N-(4-aminobutyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide?
The InChIKey is QGHOBAGZKQWLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N4O3S2/c17-10-6-11(18)13(20)14(12(10)19)28-16-9(15(25)23-4-2-1-3-21)5-8(7-24-16)29(22,26)27/h5-7H,1-4,21H2,(H,23,25)(H2,22,26,27).
What are the key properties of N-(4-aminobutyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide?
N-(4-aminobutyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide has a molecular weight of 452.46 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 46861804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).