N-(azetidin-1-ylsulfonyl)-5-cycloprop-2-en-1-yl-2-fluoro-4-[[1-(trifluoromethyl)cyclohexyl]methoxy]benzamide

C21H24F4N2O4S — CID 162592768

IUPACN-(azetidin-1-ylsulfonyl)-5-cycloprop-2-en-1-yl-2-fluoro-4-[[1-(trifluoromethyl)cyclohexyl]methoxy]benzamide
SMILESO=C(NS(=O)(=O)N1CCC1)c1cc(C2C=C2)c(OCC2(C(F)(F)F)CCCCC2)cc1F
InChIInChI=1S/C21H24F4N2O4S/c22-17-12-18(31-13-20(21(23,24)25)7-2-1-3-8-20)15(14-5-6-14)11-16(17)19(28)26-32(29,30)27-9-4-10-27/h5-6,11-12,14H,1-4,7-10,13H2,(H,26,28)
InChIKeySMVNZEISDIDYTG-UHFFFAOYSA-N
MW476.49 g/mol
LogP4.05
Rot. Bonds7

About N-(azetidin-1-ylsulfonyl)-5-cycloprop-2-en-1-yl-2-fluoro-4-[[1-(trifluoromethyl)cyclohexyl]methoxy]benzamide

N-(azetidin-1-ylsulfonyl)-5-cycloprop-2-en-1-yl-2-fluoro-4-[[1-(trifluoromethyl)cyclohexyl]methoxy]benzamide (PubChem CID 162592768) has the molecular formula C21H24F4N2O4S and a molecular weight of 476.49 g/mol. Its IUPAC name is N-(azetidin-1-ylsulfonyl)-5-cycloprop-2-en-1-yl-2-fluoro-4-[[1-(trifluoromethyl)cyclohexyl]methoxy]benzamide.

Molecular Properties

Compound NameN-(azetidin-1-ylsulfonyl)-5-cycloprop-2-en-1-yl-2-fluoro-4-[[1-(trifluoromethyl)cyclohexyl]methoxy]benzamide
PubChem CID162592768
Molecular FormulaC21H24F4N2O4S
Molecular Weight476.49 g/mol
Exact Mass476.14
IUPAC NameN-(azetidin-1-ylsulfonyl)-5-cycloprop-2-en-1-yl-2-fluoro-4-[[1-(trifluoromethyl)cyclohexyl]methoxy]benzamide
SMILESO=C(NS(=O)(=O)N1CCC1)c1cc(C2C=C2)c(OCC2(C(F)(F)F)CCCCC2)cc1F
InChIInChI=1S/C21H24F4N2O4S/c22-17-12-18(31-13-20(21(23,24)25)7-2-1-3-8-20)15(14-5-6-14)11-16(17)19(28)26-32(29,30)27-9-4-10-27/h5-6,11-12,14H,1-4,7-10,13H2,(H,26,28)
InChIKeySMVNZEISDIDYTG-UHFFFAOYSA-N
XLogP4.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-(trifluoromethyl)cyclohexyl]methoxy]benzamide
CID 90016208
N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(8,8-difluoro-1-bicyclo[4.2.0]octanyl)methoxy]-2-fluorobenzamide
CID 123604498
N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(4,4-dimethylcyclohexyl)methoxy]-2-fluorobenzamide
CID 86703498
1-[5-cyclopropyl-2-fluoro-4-[[1-(trifluoromethyl)cyclohexyl]methoxy]phenyl]ethanone
CID 123283046
N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-spiro[2.5]octan-6-yloxybenzamide
CID 86703800
4-(1-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-2-fluoro-5-(3-hydroxyoxetan-3-yl)benzamide
CID 90016623
4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-oxa-7-azaspiro[3.5]nonan-7-ylsulfonyl)benzamide
CID 90016454
5-cyclopropyl-4-(2,2-diethylpent-4-enoxy)-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide
CID 130457843
N-(azetidin-1-ylsulfonyl)-4-(3-bicyclo[4.1.0]heptanyloxy)-5-cyclopropyl-2-fluorobenzamide
CID 123593499
N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzamide
CID 91809401
4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxyazetidin-1-yl)sulfonylbenzamide
CID 90016435
N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[1-(3,5-dichlorophenyl)piperidin-3-yl]oxy-2-fluorobenzamide
CID 118353802

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-1-ylsulfonyl)-5-cycloprop-2-en-1-yl-2-fluoro-4-[[1-(trifluoromethyl)cyclohexyl]methoxy]benzamide?
The IUPAC name of N-(azetidin-1-ylsulfonyl)-5-cycloprop-2-en-1-yl-2-fluoro-4-[[1-(trifluoromethyl)cyclohexyl]methoxy]benzamide (CID 162592768) is N-(azetidin-1-ylsulfonyl)-5-cycloprop-2-en-1-yl-2-fluoro-4-[[1-(trifluoromethyl)cyclohexyl]methoxy]benzamide.
What is the SMILES notation for N-(azetidin-1-ylsulfonyl)-5-cycloprop-2-en-1-yl-2-fluoro-4-[[1-(trifluoromethyl)cyclohexyl]methoxy]benzamide?
The canonical SMILES for N-(azetidin-1-ylsulfonyl)-5-cycloprop-2-en-1-yl-2-fluoro-4-[[1-(trifluoromethyl)cyclohexyl]methoxy]benzamide is O=C(NS(=O)(=O)N1CCC1)c1cc(C2C=C2)c(OCC2(C(F)(F)F)CCCCC2)cc1F.
What is the InChIKey of N-(azetidin-1-ylsulfonyl)-5-cycloprop-2-en-1-yl-2-fluoro-4-[[1-(trifluoromethyl)cyclohexyl]methoxy]benzamide?
The InChIKey is SMVNZEISDIDYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N2O4S/c22-17-12-18(31-13-20(21(23,24)25)7-2-1-3-8-20)15(14-5-6-14)11-16(17)19(28)26-32(29,30)27-9-4-10-27/h5-6,11-12,14H,1-4,7-10,13H2,(H,26,28).
What are the key properties of N-(azetidin-1-ylsulfonyl)-5-cycloprop-2-en-1-yl-2-fluoro-4-[[1-(trifluoromethyl)cyclohexyl]methoxy]benzamide?
N-(azetidin-1-ylsulfonyl)-5-cycloprop-2-en-1-yl-2-fluoro-4-[[1-(trifluoromethyl)cyclohexyl]methoxy]benzamide has a molecular weight of 476.49 g/mol, XLogP of 4.05, 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-cycloprop-2-en-1-yl-2-fluoro-4-[[1-(trifluoromethyl)cyclohexyl]methoxy]benzamide is sourced from PubChem (CID 162592768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).