5-cyclopropyl-4-[(4,4-difluorocyclohexyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide

C20H26F3NO5S — CID 86703519

IUPAC5-cyclopropyl-4-[(4,4-difluorocyclohexyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide
SMILESCOCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCC(F)(F)CC2)cc1F
InChIInChI=1S/C20H26F3NO5S/c1-28-8-9-30(26,27)24-19(25)16-10-15(14-2-3-14)18(11-17(16)21)29-12-13-4-6-20(22,23)7-5-13/h10-11,13-14H,2-9,12H2,1H3,(H,24,25)
InChIKeyIXRXQBRXBNTWPW-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.61
Rot. Bonds9

About 5-cyclopropyl-4-[(4,4-difluorocyclohexyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide

5-cyclopropyl-4-[(4,4-difluorocyclohexyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide (PubChem CID 86703519) has the molecular formula C20H26F3NO5S and a molecular weight of 449.49 g/mol. Its IUPAC name is 5-cyclopropyl-4-[(4,4-difluorocyclohexyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[(4,4-difluorocyclohexyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide
PubChem CID86703519
Molecular FormulaC20H26F3NO5S
Molecular Weight449.49 g/mol
Exact Mass449.15
IUPAC Name5-cyclopropyl-4-[(4,4-difluorocyclohexyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide
SMILESCOCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCC(F)(F)CC2)cc1F
InChIInChI=1S/C20H26F3NO5S/c1-28-8-9-30(26,27)24-19(25)16-10-15(14-2-3-14)18(11-17(16)21)29-12-13-4-6-20(22,23)7-5-13/h10-11,13-14H,2-9,12H2,1H3,(H,24,25)
InChIKeyIXRXQBRXBNTWPW-UHFFFAOYSA-N
XLogP3.61
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[(4,4-difluorocyclohexyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide?
The IUPAC name of 5-cyclopropyl-4-[(4,4-difluorocyclohexyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide (CID 86703519) is 5-cyclopropyl-4-[(4,4-difluorocyclohexyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide.
What is the SMILES notation for 5-cyclopropyl-4-[(4,4-difluorocyclohexyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide?
The canonical SMILES for 5-cyclopropyl-4-[(4,4-difluorocyclohexyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide is COCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCC(F)(F)CC2)cc1F.
What is the InChIKey of 5-cyclopropyl-4-[(4,4-difluorocyclohexyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide?
The InChIKey is IXRXQBRXBNTWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3NO5S/c1-28-8-9-30(26,27)24-19(25)16-10-15(14-2-3-14)18(11-17(16)21)29-12-13-4-6-20(22,23)7-5-13/h10-11,13-14H,2-9,12H2,1H3,(H,24,25).
What are the key properties of 5-cyclopropyl-4-[(4,4-difluorocyclohexyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide?
5-cyclopropyl-4-[(4,4-difluorocyclohexyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide has a molecular weight of 449.49 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[(4,4-difluorocyclohexyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide is sourced from PubChem (CID 86703519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).