4,4,4-tricyclohexyl-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)butane-1-sulfonamide

C23H36F5NO5S2 — CID 58100529

IUPAC4,4,4-tricyclohexyl-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)butane-1-sulfonamide
SMILESO=C(CC(C1CCCCC1)(C1CCCCC1)C1CCCCC1)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H36F5NO5S2/c24-22(25,35(31,32)29-36(33,34)23(26,27)28)20(30)16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h17-19,29H,1-16H2
InChIKeyCHYFJEPNXUKDFD-UHFFFAOYSA-N
MW565.67 g/mol
LogP6.03
Rot. Bonds9

About 4,4,4-tricyclohexyl-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)butane-1-sulfonamide

4,4,4-tricyclohexyl-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)butane-1-sulfonamide (PubChem CID 58100529) has the molecular formula C23H36F5NO5S2 and a molecular weight of 565.67 g/mol. Its IUPAC name is 4,4,4-tricyclohexyl-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)butane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-tricyclohexyl-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)butane-1-sulfonamide
PubChem CID58100529
Molecular FormulaC23H36F5NO5S2
Molecular Weight565.67 g/mol
Exact Mass565.20
IUPAC Name4,4,4-tricyclohexyl-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)butane-1-sulfonamide
SMILESO=C(CC(C1CCCCC1)(C1CCCCC1)C1CCCCC1)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H36F5NO5S2/c24-22(25,35(31,32)29-36(33,34)23(26,27)28)20(30)16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h17-19,29H,1-16H2
InChIKeyCHYFJEPNXUKDFD-UHFFFAOYSA-N
XLogP6.03
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.67
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-tricyclohexyl-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)butane-1-sulfonamide?
The IUPAC name of 4,4,4-tricyclohexyl-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)butane-1-sulfonamide (CID 58100529) is 4,4,4-tricyclohexyl-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)butane-1-sulfonamide.
What is the SMILES notation for 4,4,4-tricyclohexyl-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)butane-1-sulfonamide?
The canonical SMILES for 4,4,4-tricyclohexyl-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)butane-1-sulfonamide is O=C(CC(C1CCCCC1)(C1CCCCC1)C1CCCCC1)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 4,4,4-tricyclohexyl-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)butane-1-sulfonamide?
The InChIKey is CHYFJEPNXUKDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F5NO5S2/c24-22(25,35(31,32)29-36(33,34)23(26,27)28)20(30)16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h17-19,29H,1-16H2.
What are the key properties of 4,4,4-tricyclohexyl-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)butane-1-sulfonamide?
4,4,4-tricyclohexyl-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)butane-1-sulfonamide has a molecular weight of 565.67 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-tricyclohexyl-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)butane-1-sulfonamide is sourced from PubChem (CID 58100529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).