N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide

C24H19F3N4O5S2 — CID 131635718

IUPACN-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(C3NOC(=O)N3)nc2)sc2ccccc12
InChIInChI=1S/C24H19F3N4O5S2/c1-14-18-4-2-3-5-20(18)37-22(14)31(13-15-6-8-16(9-7-15)35-24(25,26)27)38(33,34)17-10-11-19(28-12-17)21-29-23(32)36-30-21/h2-12,21,30H,13H2,1H3,(H,29,32)
InChIKeySWAGTTCESGNQLA-UHFFFAOYSA-N
MW564.57 g/mol
LogP5.14
Rot. Bonds7

About N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide

N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide (PubChem CID 131635718) has the molecular formula C24H19F3N4O5S2 and a molecular weight of 564.57 g/mol. Its IUPAC name is N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide
PubChem CID131635718
Molecular FormulaC24H19F3N4O5S2
Molecular Weight564.57 g/mol
Exact Mass564.07
IUPAC NameN-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(C3NOC(=O)N3)nc2)sc2ccccc12
InChIInChI=1S/C24H19F3N4O5S2/c1-14-18-4-2-3-5-20(18)37-22(14)31(13-15-6-8-16(9-7-15)35-24(25,26)27)38(33,34)17-10-11-19(28-12-17)21-29-23(32)36-30-21/h2-12,21,30H,13H2,1H3,(H,29,32)
InChIKeySWAGTTCESGNQLA-UHFFFAOYSA-N
XLogP5.14
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide with MolForge

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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-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide?
The IUPAC name of N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide (CID 131635718) is N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]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-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide?
The canonical SMILES for N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide is Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)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-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide?
The InChIKey is SWAGTTCESGNQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O5S2/c1-14-18-4-2-3-5-20(18)37-22(14)31(13-15-6-8-16(9-7-15)35-24(25,26)27)38(33,34)17-10-11-19(28-12-17)21-29-23(32)36-30-21/h2-12,21,30H,13H2,1H3,(H,29,32).
What are the key properties of N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide?
N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide has a molecular weight of 564.57 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 131635718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).