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

C27H32F3NO6S — CID 58623075

IUPACN-(oxan-2-yloxy)-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide
SMILESO=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C27H32F3NO6S/c28-27(29,30)14-3-4-20-6-8-21(9-7-20)22-10-12-23(13-11-22)38(33,34)26(15-18-35-19-16-26)25(32)31-37-24-5-1-2-17-36-24/h6-13,24H,1-5,14-19H2,(H,31,32)
InChIKeyAYPXZLVODIIVTG-UHFFFAOYSA-N
MW555.62 g/mol
LogP5.14
Rot. Bonds9

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

N-(oxan-2-yloxy)-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide (PubChem CID 58623075) has the molecular formula C27H32F3NO6S and a molecular weight of 555.62 g/mol. Its IUPAC name is N-(oxan-2-yloxy)-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide.

Molecular Properties

Compound NameN-(oxan-2-yloxy)-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide
PubChem CID58623075
Molecular FormulaC27H32F3NO6S
Molecular Weight555.62 g/mol
Exact Mass555.19
IUPAC NameN-(oxan-2-yloxy)-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide
SMILESO=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C27H32F3NO6S/c28-27(29,30)14-3-4-20-6-8-21(9-7-20)22-10-12-23(13-11-22)38(33,34)26(15-18-35-19-16-26)25(32)31-37-24-5-1-2-17-36-24/h6-13,24H,1-5,14-19H2,(H,31,32)
InChIKeyAYPXZLVODIIVTG-UHFFFAOYSA-N
XLogP5.14
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.62
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide?
The IUPAC name of N-(oxan-2-yloxy)-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide (CID 58623075) is N-(oxan-2-yloxy)-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide.
What is the SMILES notation for N-(oxan-2-yloxy)-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide?
The canonical SMILES for N-(oxan-2-yloxy)-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide is O=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCOCC1.
What is the InChIKey of N-(oxan-2-yloxy)-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide?
The InChIKey is AYPXZLVODIIVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3NO6S/c28-27(29,30)14-3-4-20-6-8-21(9-7-20)22-10-12-23(13-11-22)38(33,34)26(15-18-35-19-16-26)25(32)31-37-24-5-1-2-17-36-24/h6-13,24H,1-5,14-19H2,(H,31,32).
What are the key properties of N-(oxan-2-yloxy)-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide?
N-(oxan-2-yloxy)-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide has a molecular weight of 555.62 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-2-yloxy)-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide is sourced from PubChem (CID 58623075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).