N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(5,5,5-trifluoropentyl)pyridine-3-sulfonamide

C21H21F3N4O4S2 — CID 74428272

IUPACN-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(5,5,5-trifluoropentyl)pyridine-3-sulfonamide
SMILESCc1c(N(CCCCC(F)(F)F)S(=O)(=O)c2ccc(C3NOC(=O)N3)nc2)sc2ccccc12
InChIInChI=1S/C21H21F3N4O4S2/c1-13-15-6-2-3-7-17(15)33-19(13)28(11-5-4-10-21(22,23)24)34(30,31)14-8-9-16(25-12-14)18-26-20(29)32-27-18/h2-3,6-9,12,18,27H,4-5,10-11H2,1H3,(H,26,29)
InChIKeyZONISWLEAYLBRD-UHFFFAOYSA-N
MW514.55 g/mol
LogP4.78
Rot. Bonds8

About N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(5,5,5-trifluoropentyl)pyridine-3-sulfonamide

N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(5,5,5-trifluoropentyl)pyridine-3-sulfonamide (PubChem CID 74428272) has the molecular formula C21H21F3N4O4S2 and a molecular weight of 514.55 g/mol. Its IUPAC name is N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(5,5,5-trifluoropentyl)pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(5,5,5-trifluoropentyl)pyridine-3-sulfonamide
PubChem CID74428272
Molecular FormulaC21H21F3N4O4S2
Molecular Weight514.55 g/mol
Exact Mass514.10
IUPAC NameN-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(5,5,5-trifluoropentyl)pyridine-3-sulfonamide
SMILESCc1c(N(CCCCC(F)(F)F)S(=O)(=O)c2ccc(C3NOC(=O)N3)nc2)sc2ccccc12
InChIInChI=1S/C21H21F3N4O4S2/c1-13-15-6-2-3-7-17(15)33-19(13)28(11-5-4-10-21(22,23)24)34(30,31)14-8-9-16(25-12-14)18-26-20(29)32-27-18/h2-3,6-9,12,18,27H,4-5,10-11H2,1H3,(H,26,29)
InChIKeyZONISWLEAYLBRD-UHFFFAOYSA-N
XLogP4.78
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(5,5,5-trifluoropentyl)pyridine-3-sulfonamide?
The IUPAC name of N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(5,5,5-trifluoropentyl)pyridine-3-sulfonamide (CID 74428272) is N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(5,5,5-trifluoropentyl)pyridine-3-sulfonamide.
What is the SMILES notation for N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(5,5,5-trifluoropentyl)pyridine-3-sulfonamide?
The canonical SMILES for N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(5,5,5-trifluoropentyl)pyridine-3-sulfonamide is Cc1c(N(CCCCC(F)(F)F)S(=O)(=O)c2ccc(C3NOC(=O)N3)nc2)sc2ccccc12.
What is the InChIKey of N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(5,5,5-trifluoropentyl)pyridine-3-sulfonamide?
The InChIKey is ZONISWLEAYLBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4S2/c1-13-15-6-2-3-7-17(15)33-19(13)28(11-5-4-10-21(22,23)24)34(30,31)14-8-9-16(25-12-14)18-26-20(29)32-27-18/h2-3,6-9,12,18,27H,4-5,10-11H2,1H3,(H,26,29).
What are the key properties of N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(5,5,5-trifluoropentyl)pyridine-3-sulfonamide?
N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(5,5,5-trifluoropentyl)pyridine-3-sulfonamide has a molecular weight of 514.55 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(5,5,5-trifluoropentyl)pyridine-3-sulfonamide is sourced from PubChem (CID 74428272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).