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

C23H26F3N3O3S2 — CID 131635712

IUPACN-(3-methyl-1-benzothiophen-2-yl)-6-morpholin-4-yl-N-(5,5,5-trifluoropentyl)pyridine-3-sulfonamide
SMILESCc1c(N(CCCCC(F)(F)F)S(=O)(=O)c2ccc(N3CCOCC3)nc2)sc2ccccc12
InChIInChI=1S/C23H26F3N3O3S2/c1-17-19-6-2-3-7-20(19)33-22(17)29(11-5-4-10-23(24,25)26)34(30,31)18-8-9-21(27-16-18)28-12-14-32-15-13-28/h2-3,6-9,16H,4-5,10-15H2,1H3
InChIKeyGLGLBBDJKVQWRX-UHFFFAOYSA-N
MW513.61 g/mol
LogP5.37
Rot. Bonds8

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

N-(3-methyl-1-benzothiophen-2-yl)-6-morpholin-4-yl-N-(5,5,5-trifluoropentyl)pyridine-3-sulfonamide (PubChem CID 131635712) has the molecular formula C23H26F3N3O3S2 and a molecular weight of 513.61 g/mol. Its IUPAC name is N-(3-methyl-1-benzothiophen-2-yl)-6-morpholin-4-yl-N-(5,5,5-trifluoropentyl)pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-(3-methyl-1-benzothiophen-2-yl)-6-morpholin-4-yl-N-(5,5,5-trifluoropentyl)pyridine-3-sulfonamide
PubChem CID131635712
Molecular FormulaC23H26F3N3O3S2
Molecular Weight513.61 g/mol
Exact Mass513.14
IUPAC NameN-(3-methyl-1-benzothiophen-2-yl)-6-morpholin-4-yl-N-(5,5,5-trifluoropentyl)pyridine-3-sulfonamide
SMILESCc1c(N(CCCCC(F)(F)F)S(=O)(=O)c2ccc(N3CCOCC3)nc2)sc2ccccc12
InChIInChI=1S/C23H26F3N3O3S2/c1-17-19-6-2-3-7-20(19)33-22(17)29(11-5-4-10-23(24,25)26)34(30,31)18-8-9-21(27-16-18)28-12-14-32-15-13-28/h2-3,6-9,16H,4-5,10-15H2,1H3
InChIKeyGLGLBBDJKVQWRX-UHFFFAOYSA-N
XLogP5.37
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.61
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-morpholin-4-yl-N-(5,5,5-trifluoropentyl)pyridine-3-sulfonamide?
The IUPAC name of N-(3-methyl-1-benzothiophen-2-yl)-6-morpholin-4-yl-N-(5,5,5-trifluoropentyl)pyridine-3-sulfonamide (CID 131635712) is N-(3-methyl-1-benzothiophen-2-yl)-6-morpholin-4-yl-N-(5,5,5-trifluoropentyl)pyridine-3-sulfonamide.
What is the SMILES notation for N-(3-methyl-1-benzothiophen-2-yl)-6-morpholin-4-yl-N-(5,5,5-trifluoropentyl)pyridine-3-sulfonamide?
The canonical SMILES for N-(3-methyl-1-benzothiophen-2-yl)-6-morpholin-4-yl-N-(5,5,5-trifluoropentyl)pyridine-3-sulfonamide is Cc1c(N(CCCCC(F)(F)F)S(=O)(=O)c2ccc(N3CCOCC3)nc2)sc2ccccc12.
What is the InChIKey of N-(3-methyl-1-benzothiophen-2-yl)-6-morpholin-4-yl-N-(5,5,5-trifluoropentyl)pyridine-3-sulfonamide?
The InChIKey is GLGLBBDJKVQWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O3S2/c1-17-19-6-2-3-7-20(19)33-22(17)29(11-5-4-10-23(24,25)26)34(30,31)18-8-9-21(27-16-18)28-12-14-32-15-13-28/h2-3,6-9,16H,4-5,10-15H2,1H3.
What are the key properties of N-(3-methyl-1-benzothiophen-2-yl)-6-morpholin-4-yl-N-(5,5,5-trifluoropentyl)pyridine-3-sulfonamide?
N-(3-methyl-1-benzothiophen-2-yl)-6-morpholin-4-yl-N-(5,5,5-trifluoropentyl)pyridine-3-sulfonamide has a molecular weight of 513.61 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-benzothiophen-2-yl)-6-morpholin-4-yl-N-(5,5,5-trifluoropentyl)pyridine-3-sulfonamide is sourced from PubChem (CID 131635712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).