N-(oxan-2-yloxy)-1-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxamide

C28H34F3NO5S — CID 142845938

IUPACN-(oxan-2-yloxy)-1-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxamide
SMILESO=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCCCC1
InChIInChI=1S/C28H34F3NO5S/c29-28(30,31)19-6-7-21-9-11-22(12-10-21)23-13-15-24(16-14-23)38(34,35)27(17-3-1-4-18-27)26(33)32-37-25-8-2-5-20-36-25/h9-16,25H,1-8,17-20H2,(H,32,33)
InChIKeyQIRISTBQVWNQHC-UHFFFAOYSA-N
MW553.64 g/mol
LogP6.29
Rot. Bonds9

About N-(oxan-2-yloxy)-1-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxamide

N-(oxan-2-yloxy)-1-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxamide (PubChem CID 142845938) has the molecular formula C28H34F3NO5S and a molecular weight of 553.64 g/mol. Its IUPAC name is N-(oxan-2-yloxy)-1-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(oxan-2-yloxy)-1-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxamide
PubChem CID142845938
Molecular FormulaC28H34F3NO5S
Molecular Weight553.64 g/mol
Exact Mass553.21
IUPAC NameN-(oxan-2-yloxy)-1-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxamide
SMILESO=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCCCC1
InChIInChI=1S/C28H34F3NO5S/c29-28(30,31)19-6-7-21-9-11-22(12-10-21)23-13-15-24(16-14-23)38(34,35)27(17-3-1-4-18-27)26(33)32-37-25-8-2-5-20-36-25/h9-16,25H,1-8,17-20H2,(H,32,33)
InChIKeyQIRISTBQVWNQHC-UHFFFAOYSA-N
XLogP6.29
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.64
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-1-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxamide?
The IUPAC name of N-(oxan-2-yloxy)-1-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxamide (CID 142845938) is N-(oxan-2-yloxy)-1-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxamide.
What is the SMILES notation for N-(oxan-2-yloxy)-1-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxamide?
The canonical SMILES for N-(oxan-2-yloxy)-1-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxamide is O=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCCCC1.
What is the InChIKey of N-(oxan-2-yloxy)-1-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxamide?
The InChIKey is QIRISTBQVWNQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3NO5S/c29-28(30,31)19-6-7-21-9-11-22(12-10-21)23-13-15-24(16-14-23)38(34,35)27(17-3-1-4-18-27)26(33)32-37-25-8-2-5-20-36-25/h9-16,25H,1-8,17-20H2,(H,32,33).
What are the key properties of N-(oxan-2-yloxy)-1-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxamide?
N-(oxan-2-yloxy)-1-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxamide has a molecular weight of 553.64 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-2-yloxy)-1-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylcyclohexane-1-carboxamide is sourced from PubChem (CID 142845938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).