N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(8,8-difluoro-1-bicyclo[4.2.0]octanyl)methoxy]-2-fluorobenzamide

C22H27F3N2O4S — CID 123604498

IUPACN-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(8,8-difluoro-1-bicyclo[4.2.0]octanyl)methoxy]-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23CCCCC2CC3(F)F)cc1F
InChIInChI=1S/C22H27F3N2O4S/c23-18-11-19(31-13-21-7-2-1-4-15(21)12-22(21,24)25)16(14-5-6-14)10-17(18)20(28)26-32(29,30)27-8-3-9-27/h10-11,14-15H,1-9,12-13H2,(H,26,28)
InChIKeyVAJXAEFDQGPIFI-UHFFFAOYSA-N
MW472.53 g/mol
LogP3.98
Rot. Bonds7

About N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(8,8-difluoro-1-bicyclo[4.2.0]octanyl)methoxy]-2-fluorobenzamide

N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(8,8-difluoro-1-bicyclo[4.2.0]octanyl)methoxy]-2-fluorobenzamide (PubChem CID 123604498) has the molecular formula C22H27F3N2O4S and a molecular weight of 472.53 g/mol. Its IUPAC name is N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(8,8-difluoro-1-bicyclo[4.2.0]octanyl)methoxy]-2-fluorobenzamide.

Molecular Properties

Compound NameN-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(8,8-difluoro-1-bicyclo[4.2.0]octanyl)methoxy]-2-fluorobenzamide
PubChem CID123604498
Molecular FormulaC22H27F3N2O4S
Molecular Weight472.53 g/mol
Exact Mass472.16
IUPAC NameN-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(8,8-difluoro-1-bicyclo[4.2.0]octanyl)methoxy]-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23CCCCC2CC3(F)F)cc1F
InChIInChI=1S/C22H27F3N2O4S/c23-18-11-19(31-13-21-7-2-1-4-15(21)12-22(21,24)25)16(14-5-6-14)10-17(18)20(28)26-32(29,30)27-8-3-9-27/h10-11,14-15H,1-9,12-13H2,(H,26,28)
InChIKeyVAJXAEFDQGPIFI-UHFFFAOYSA-N
XLogP3.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(8,8-difluoro-1-bicyclo[4.2.0]octanyl)methoxy]-2-fluorobenzamide with MolForge

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Related Compounds

N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(4,4-dimethylcyclohexyl)methoxy]-2-fluorobenzamide
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4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-oxa-7-azaspiro[3.5]nonan-7-ylsulfonyl)benzamide
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CID 90016435
N-(azetidin-1-ylsulfonyl)-4-(3-bicyclo[4.1.0]heptanyloxy)-5-cyclopropyl-2-fluorobenzamide
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5-cyclopropyl-4-(2,2-diethylpent-4-enoxy)-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide
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5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-(trifluoromethyl)cyclohexyl]methoxy]benzamide
CID 90016208
5-cyclopropyl-N-cyclopropylsulfonyl-4-[(1-ethyl-4,4-difluorocyclohexyl)methoxy]-2-fluorobenzamide
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5-cyclopropyl-4-(cyclopropylmethoxy)-2-fluoro-N-[4-(1-methylazetidin-3-yl)oxypiperidin-1-yl]sulfonylbenzamide
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Frequently Asked Questions

What is the IUPAC name of N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(8,8-difluoro-1-bicyclo[4.2.0]octanyl)methoxy]-2-fluorobenzamide?
The IUPAC name of N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(8,8-difluoro-1-bicyclo[4.2.0]octanyl)methoxy]-2-fluorobenzamide (CID 123604498) is N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(8,8-difluoro-1-bicyclo[4.2.0]octanyl)methoxy]-2-fluorobenzamide.
What is the SMILES notation for N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(8,8-difluoro-1-bicyclo[4.2.0]octanyl)methoxy]-2-fluorobenzamide?
The canonical SMILES for N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(8,8-difluoro-1-bicyclo[4.2.0]octanyl)methoxy]-2-fluorobenzamide is O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23CCCCC2CC3(F)F)cc1F.
What is the InChIKey of N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(8,8-difluoro-1-bicyclo[4.2.0]octanyl)methoxy]-2-fluorobenzamide?
The InChIKey is VAJXAEFDQGPIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O4S/c23-18-11-19(31-13-21-7-2-1-4-15(21)12-22(21,24)25)16(14-5-6-14)10-17(18)20(28)26-32(29,30)27-8-3-9-27/h10-11,14-15H,1-9,12-13H2,(H,26,28).
What are the key properties of N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(8,8-difluoro-1-bicyclo[4.2.0]octanyl)methoxy]-2-fluorobenzamide?
N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(8,8-difluoro-1-bicyclo[4.2.0]octanyl)methoxy]-2-fluorobenzamide has a molecular weight of 472.53 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(8,8-difluoro-1-bicyclo[4.2.0]octanyl)methoxy]-2-fluorobenzamide is sourced from PubChem (CID 123604498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).