N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonyloxane-4-carboxamide

C26H29F5N2O6S — CID 58623247

IUPACN-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonyloxane-4-carboxamide
SMILESO=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCOCC1
InChIInChI=1S/C26H29F5N2O6S/c27-25(28,26(29,30)31)11-10-18-4-9-21(32-17-18)19-5-7-20(8-6-19)40(35,36)24(12-15-37-16-13-24)23(34)33-39-22-3-1-2-14-38-22/h4-9,17,22H,1-3,10-16H2,(H,33,34)
InChIKeyGOLLNGZRQSKEQH-UHFFFAOYSA-N
MW592.58 g/mol
LogP4.78
Rot. Bonds9

About N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonyloxane-4-carboxamide

N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonyloxane-4-carboxamide (PubChem CID 58623247) has the molecular formula C26H29F5N2O6S and a molecular weight of 592.58 g/mol. Its IUPAC name is N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonyloxane-4-carboxamide.

Molecular Properties

Compound NameN-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonyloxane-4-carboxamide
PubChem CID58623247
Molecular FormulaC26H29F5N2O6S
Molecular Weight592.58 g/mol
Exact Mass592.17
IUPAC NameN-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonyloxane-4-carboxamide
SMILESO=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCOCC1
InChIInChI=1S/C26H29F5N2O6S/c27-25(28,26(29,30)31)11-10-18-4-9-21(32-17-18)19-5-7-20(8-6-19)40(35,36)24(12-15-37-16-13-24)23(34)33-39-22-3-1-2-14-38-22/h4-9,17,22H,1-3,10-16H2,(H,33,34)
InChIKeyGOLLNGZRQSKEQH-UHFFFAOYSA-N
XLogP4.78
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.58
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonyloxane-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-[4-[5-(3-fluorophenyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 10004596
N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyridin-2-yl]piperidin-1-yl]sulfonyloxane-4-carboxamide
CID 10005329
N-hydroxy-4-[4-[5-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]pyridin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 10007916
4-[4-[5-(3,3-difluorobutyl)pyridin-2-yl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 10027315
1-ethyl-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10098643
1-cyclopropyl-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10098988
N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyridin-2-yl]piperidin-1-yl]sulfonyloxane-4-carboxamide
CID 10255936
N-hydroxy-4-(2-methoxyethoxy)-1-[4-[5-(4,4,4-trifluorobutyl)pyridin-2-yl]phenyl]sulfonylcyclohexane-1-carboxamide
CID 10256856
N-hydroxy-4-[4-[6-(3,3,4,4,4-pentafluorobutyl)pyridin-3-yl]piperidin-1-yl]sulfonyloxane-4-carboxamide
CID 10324210
4-[4-(5-butyl-2-pyridinyl)-4-fluoropiperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 10343370
4-[4-[5-(3,3-difluoropropyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 10343582
4-[4-[5-(2,2-difluoropropyl)pyridin-2-yl]piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 10366341

Frequently Asked Questions

What is the IUPAC name of N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonyloxane-4-carboxamide?
The IUPAC name of N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonyloxane-4-carboxamide (CID 58623247) is N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonyloxane-4-carboxamide.
What is the SMILES notation for N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonyloxane-4-carboxamide?
The canonical SMILES for N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonyloxane-4-carboxamide is O=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCOCC1.
What is the InChIKey of N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonyloxane-4-carboxamide?
The InChIKey is GOLLNGZRQSKEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F5N2O6S/c27-25(28,26(29,30)31)11-10-18-4-9-21(32-17-18)19-5-7-20(8-6-19)40(35,36)24(12-15-37-16-13-24)23(34)33-39-22-3-1-2-14-38-22/h4-9,17,22H,1-3,10-16H2,(H,33,34).
What are the key properties of N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonyloxane-4-carboxamide?
N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonyloxane-4-carboxamide has a molecular weight of 592.58 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonyloxane-4-carboxamide is sourced from PubChem (CID 58623247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).