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

C26H31F3N2O6S — CID 58623051

IUPACN-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonyloxane-4-carboxamide
SMILESO=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cn3)cc2)CCOCC1
InChIInChI=1S/C26H31F3N2O6S/c27-26(28,29)12-3-4-19-6-11-22(30-18-19)20-7-9-21(10-8-20)38(33,34)25(13-16-35-17-14-25)24(32)31-37-23-5-1-2-15-36-23/h6-11,18,23H,1-5,12-17H2,(H,31,32)
InChIKeyTWMBUZAKOWCTJD-UHFFFAOYSA-N
MW556.60 g/mol
LogP4.53
Rot. Bonds9

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

N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonyloxane-4-carboxamide (PubChem CID 58623051) has the molecular formula C26H31F3N2O6S and a molecular weight of 556.60 g/mol. Its IUPAC name is N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonyloxane-4-carboxamide.

Molecular Properties

Compound NameN-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonyloxane-4-carboxamide
PubChem CID58623051
Molecular FormulaC26H31F3N2O6S
Molecular Weight556.60 g/mol
Exact Mass556.19
IUPAC NameN-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonyloxane-4-carboxamide
SMILESO=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cn3)cc2)CCOCC1
InChIInChI=1S/C26H31F3N2O6S/c27-26(28,29)12-3-4-19-6-11-22(30-18-19)20-7-9-21(10-8-20)38(33,34)25(13-16-35-17-14-25)24(32)31-37-23-5-1-2-15-36-23/h6-11,18,23H,1-5,12-17H2,(H,31,32)
InChIKeyTWMBUZAKOWCTJD-UHFFFAOYSA-N
XLogP4.53
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.60
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonyloxane-4-carboxamide?
The IUPAC name of N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonyloxane-4-carboxamide (CID 58623051) is N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonyloxane-4-carboxamide.
What is the SMILES notation for N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonyloxane-4-carboxamide?
The canonical SMILES for N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonyloxane-4-carboxamide is O=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cn3)cc2)CCOCC1.
What is the InChIKey of N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonyloxane-4-carboxamide?
The InChIKey is TWMBUZAKOWCTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O6S/c27-26(28,29)12-3-4-19-6-11-22(30-18-19)20-7-9-21(10-8-20)38(33,34)25(13-16-35-17-14-25)24(32)31-37-23-5-1-2-15-36-23/h6-11,18,23H,1-5,12-17H2,(H,31,32).
What are the key properties of N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonyloxane-4-carboxamide?
N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonyloxane-4-carboxamide has a molecular weight of 556.60 g/mol, XLogP of 4.53, 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-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonyloxane-4-carboxamide is sourced from PubChem (CID 58623051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).