N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-spiro[2.5]octan-6-yloxybenzamide

C21H27FN2O4S — CID 86703800

IUPACN-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-spiro[2.5]octan-6-yloxybenzamide
SMILESO=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC2CCC3(CC2)CC3)cc1F
InChIInChI=1S/C21H27FN2O4S/c22-18-13-19(28-15-4-6-21(7-5-15)8-9-21)16(14-2-3-14)12-17(18)20(25)23-29(26,27)24-10-1-11-24/h12-15H,1-11H2,(H,23,25)
InChIKeyMJQVWAXZJDSIDX-UHFFFAOYSA-N
MW422.52 g/mol
LogP3.48
Rot. Bonds6

About N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-spiro[2.5]octan-6-yloxybenzamide

N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-spiro[2.5]octan-6-yloxybenzamide (PubChem CID 86703800) has the molecular formula C21H27FN2O4S and a molecular weight of 422.52 g/mol. Its IUPAC name is N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-spiro[2.5]octan-6-yloxybenzamide.

Molecular Properties

Compound NameN-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-spiro[2.5]octan-6-yloxybenzamide
PubChem CID86703800
Molecular FormulaC21H27FN2O4S
Molecular Weight422.52 g/mol
Exact Mass422.17
IUPAC NameN-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-spiro[2.5]octan-6-yloxybenzamide
SMILESO=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC2CCC3(CC2)CC3)cc1F
InChIInChI=1S/C21H27FN2O4S/c22-18-13-19(28-15-4-6-21(7-5-15)8-9-21)16(14-2-3-14)12-17(18)20(25)23-29(26,27)24-10-1-11-24/h12-15H,1-11H2,(H,23,25)
InChIKeyMJQVWAXZJDSIDX-UHFFFAOYSA-N
XLogP3.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(azetidin-1-ylsulfonyl)-4-(3-bicyclo[4.1.0]heptanyloxy)-5-cyclopropyl-2-fluorobenzamide
CID 123593499
N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(4,4-dimethylcyclohexyl)methoxy]-2-fluorobenzamide
CID 86703498
N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzamide
CID 91809401
N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[1-(3,5-dichlorophenyl)piperidin-3-yl]oxy-2-fluorobenzamide
CID 118353802
N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(8,8-difluoro-1-bicyclo[4.2.0]octanyl)methoxy]-2-fluorobenzamide
CID 123604498
4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxyazetidin-1-yl)sulfonylbenzamide
CID 86703622
4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-oxa-7-azaspiro[3.5]nonan-7-ylsulfonyl)benzamide
CID 90016454
5-cyclopropyl-4-(cyclopropylmethoxy)-2-fluoro-N-[4-(1-methylazetidin-3-yl)oxypiperidin-1-yl]sulfonylbenzamide
CID 167488808
acetic acid;N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide
CID 162329191
5-cyclopropyl-4-(2,2-diethylpent-4-enoxy)-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide
CID 130457843
N-(azetidin-1-ylsulfonyl)-5-cycloprop-2-en-1-yl-2-fluoro-4-[[1-(trifluoromethyl)cyclohexyl]methoxy]benzamide
CID 162592768
tert-butyl 3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidine-1-carboxylate
CID 118353665

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-spiro[2.5]octan-6-yloxybenzamide?
The IUPAC name of N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-spiro[2.5]octan-6-yloxybenzamide (CID 86703800) is N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-spiro[2.5]octan-6-yloxybenzamide.
What is the SMILES notation for N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-spiro[2.5]octan-6-yloxybenzamide?
The canonical SMILES for N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-spiro[2.5]octan-6-yloxybenzamide is O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC2CCC3(CC2)CC3)cc1F.
What is the InChIKey of N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-spiro[2.5]octan-6-yloxybenzamide?
The InChIKey is MJQVWAXZJDSIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O4S/c22-18-13-19(28-15-4-6-21(7-5-15)8-9-21)16(14-2-3-14)12-17(18)20(25)23-29(26,27)24-10-1-11-24/h12-15H,1-11H2,(H,23,25).
What are the key properties of N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-spiro[2.5]octan-6-yloxybenzamide?
N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluoro-4-spiro[2.5]octan-6-yloxybenzamide has a molecular weight of 422.52 g/mol, XLogP of 3.48, 6 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-2-fluoro-4-spiro[2.5]octan-6-yloxybenzamide is sourced from PubChem (CID 86703800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).