N-(azetidin-1-ylsulfonimidoyl)-5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzamide

C25H34FN3O3S — CID 166668533

IUPACN-(azetidin-1-ylsulfonimidoyl)-5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzamide
SMILES[H]N=S(=O)(NC(=O)c1cc(C2CC2)c(OCC2CC3CC4CCC2C(C4)C3)cc1F)N1CCC1
InChIInChI=1S/C25H34FN3O3S/c26-23-13-24(32-14-19-11-16-8-15-2-5-20(19)18(9-15)10-16)21(17-3-4-17)12-22(23)25(30)28-33(27,31)29-6-1-7-29/h12-13,15-20H,1-11,14H2,(H2,27,28,30,31)
InChIKeyOVLNIXRKHAJETN-UHFFFAOYSA-N
MW475.63 g/mol
LogP4.86
Rot. Bonds7

About N-(azetidin-1-ylsulfonimidoyl)-5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzamide

N-(azetidin-1-ylsulfonimidoyl)-5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzamide (PubChem CID 166668533) has the molecular formula C25H34FN3O3S and a molecular weight of 475.63 g/mol. Its IUPAC name is N-(azetidin-1-ylsulfonimidoyl)-5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzamide.

Molecular Properties

Compound NameN-(azetidin-1-ylsulfonimidoyl)-5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzamide
PubChem CID166668533
Molecular FormulaC25H34FN3O3S
Molecular Weight475.63 g/mol
Exact Mass475.23
IUPAC NameN-(azetidin-1-ylsulfonimidoyl)-5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzamide
SMILES[H]N=S(=O)(NC(=O)c1cc(C2CC2)c(OCC2CC3CC4CCC2C(C4)C3)cc1F)N1CCC1
InChIInChI=1S/C25H34FN3O3S/c26-23-13-24(32-14-19-11-16-8-15-2-5-20(19)18(9-15)10-16)21(17-3-4-17)12-22(23)25(30)28-33(27,31)29-6-1-7-29/h12-13,15-20H,1-11,14H2,(H2,27,28,30,31)
InChIKeyOVLNIXRKHAJETN-UHFFFAOYSA-N
XLogP4.86
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzoate
CID 130457741
N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(4,4-dimethylcyclohexyl)methoxy]-2-fluorobenzamide
CID 86703498
4-(2-bicyclo[2.2.1]heptanylmethoxy)-5-chloro-2-fluoro-N-methylsulfonylbenzamide
CID 91809358
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-(2-oxa-7-azaspiro[3.5]nonan-7-ylsulfonyl)benzamide
CID 90016454
5-cyclopropyl-N-cyclopropylsulfonyl-4-[(2,6-dimethylcyclohexyl)methoxy]-2-fluorobenzamide
CID 86703750
4-(2-bicyclo[2.2.1]heptanyloxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 123723079
N-(azetidin-1-ylsulfonyl)-4-(3-bicyclo[4.1.0]heptanyloxy)-5-cyclopropyl-2-fluorobenzamide
CID 123593499
4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxyazetidin-1-yl)sulfonylbenzamide
CID 86703622
5-cyclopropyl-2-fluoro-4-[(4-methylcyclohexyl)methoxy]-N-methylsulfonylbenzamide
CID 91809419
4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 90015792
5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-(oxan-4-ylsulfonyl)piperidin-4-yl]methoxy]benzamide
CID 118120413

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-1-ylsulfonimidoyl)-5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzamide?
The IUPAC name of N-(azetidin-1-ylsulfonimidoyl)-5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzamide (CID 166668533) is N-(azetidin-1-ylsulfonimidoyl)-5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzamide.
What is the SMILES notation for N-(azetidin-1-ylsulfonimidoyl)-5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzamide?
The canonical SMILES for N-(azetidin-1-ylsulfonimidoyl)-5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzamide is [H]N=S(=O)(NC(=O)c1cc(C2CC2)c(OCC2CC3CC4CCC2C(C4)C3)cc1F)N1CCC1.
What is the InChIKey of N-(azetidin-1-ylsulfonimidoyl)-5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzamide?
The InChIKey is OVLNIXRKHAJETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O3S/c26-23-13-24(32-14-19-11-16-8-15-2-5-20(19)18(9-15)10-16)21(17-3-4-17)12-22(23)25(30)28-33(27,31)29-6-1-7-29/h12-13,15-20H,1-11,14H2,(H2,27,28,30,31).
What are the key properties of N-(azetidin-1-ylsulfonimidoyl)-5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzamide?
N-(azetidin-1-ylsulfonimidoyl)-5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzamide has a molecular weight of 475.63 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-1-ylsulfonimidoyl)-5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzamide is sourced from PubChem (CID 166668533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).