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

C16H15F4N3O4S2 — CID 46888061

IUPACN-(3-methoxypropyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide
SMILESCOCCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C16H15F4N3O4S2/c1-27-4-2-3-22-15(24)9-5-8(29(21,25)26)7-23-16(9)28-14-12(19)10(17)6-11(18)13(14)20/h5-7H,2-4H2,1H3,(H,22,24)(H2,21,25,26)
InChIKeyVGMNBWJHGVEWGS-UHFFFAOYSA-N
MW453.44 g/mol
LogP2.20
Rot. Bonds8

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

N-(3-methoxypropyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide (PubChem CID 46888061) has the molecular formula C16H15F4N3O4S2 and a molecular weight of 453.44 g/mol. Its IUPAC name is N-(3-methoxypropyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide
PubChem CID46888061
Molecular FormulaC16H15F4N3O4S2
Molecular Weight453.44 g/mol
Exact Mass453.04
IUPAC NameN-(3-methoxypropyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide
SMILESCOCCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C16H15F4N3O4S2/c1-27-4-2-3-22-15(24)9-5-8(29(21,25)26)7-23-16(9)28-14-12(19)10(17)6-11(18)13(14)20/h5-7H,2-4H2,1H3,(H,22,24)(H2,21,25,26)
InChIKeyVGMNBWJHGVEWGS-UHFFFAOYSA-N
XLogP2.20
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
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
6-Ethanesulfonyl-N-(4-fluoro-phenyl)-1-oxy-nicotinamide
CID 9967031
N-(4-Fluoro-phenyl)-1-oxy-6-(propane-2-sulfonyl)-nicotinamide
CID 10268731
N-(2,4-difluorophenyl)-6-(isopropylsulfonyl)nicotinamide
CID 1486242
N-(3-Aminopropyl)-5-(aminosulfonyl)-2-[(2,3,5,6-tetrafluorophenyl)thio]nicotinamide
CID 46861804
5-(Aminosulfonyl)-N-ethyl-2-(phenylthio)nicotinamide
CID 46887974
5-(Aminosulfonyl)-N-(2-methoxyethyl)-2-(phenylthio)-nicotinamide
CID 46888011
5-(Aminosulfonyl)-2-(phenylthio)-N-propylnicotinamide
CID 46888012
5-(Aminosulfonyl)-N-(pyridin-2-ylmethyl)-2-[(2,3,5,6-tetrafluorophenyl)thio]nicotinamide
CID 46888057
5-(Aminosulfonyl)-N-ethyl-2-[(3-fluorophenyl)thio]nicotinamide
CID 46888058
5-(Aminosulfonyl)-N-(3-methoxypropyl)-2-[(3-fluorophe-nyl)thio]nicotinamide
CID 46888060

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide?
The IUPAC name of N-(3-methoxypropyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide (CID 46888061) is N-(3-methoxypropyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-(3-methoxypropyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide?
The canonical SMILES for N-(3-methoxypropyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide is COCCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1c(F)c(F)cc(F)c1F.
What is the InChIKey of N-(3-methoxypropyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide?
The InChIKey is VGMNBWJHGVEWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N3O4S2/c1-27-4-2-3-22-15(24)9-5-8(29(21,25)26)7-23-16(9)28-14-12(19)10(17)6-11(18)13(14)20/h5-7H,2-4H2,1H3,(H,22,24)(H2,21,25,26).
What are the key properties of N-(3-methoxypropyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide?
N-(3-methoxypropyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide has a molecular weight of 453.44 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-5-sulfamoyl-2-(2,3,5,6-tetrafluorophenyl)sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 46888061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).