N-(azetidin-1-ylsulfonyl)-4-(3-bicyclo[4.1.0]heptanyloxy)-5-cyclopropyl-2-fluorobenzamide

C20H25FN2O4S — CID 123593499

IUPACN-(azetidin-1-ylsulfonyl)-4-(3-bicyclo[4.1.0]heptanyloxy)-5-cyclopropyl-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC2CCC3CC3C2)cc1F
InChIInChI=1S/C20H25FN2O4S/c21-18-11-19(27-15-5-4-13-8-14(13)9-15)16(12-2-3-12)10-17(18)20(24)22-28(25,26)23-6-1-7-23/h10-15H,1-9H2,(H,22,24)
InChIKeyAXRDKCWNWZIDAD-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.95
Rot. Bonds6

About N-(azetidin-1-ylsulfonyl)-4-(3-bicyclo[4.1.0]heptanyloxy)-5-cyclopropyl-2-fluorobenzamide

N-(azetidin-1-ylsulfonyl)-4-(3-bicyclo[4.1.0]heptanyloxy)-5-cyclopropyl-2-fluorobenzamide (PubChem CID 123593499) has the molecular formula C20H25FN2O4S and a molecular weight of 408.50 g/mol. Its IUPAC name is N-(azetidin-1-ylsulfonyl)-4-(3-bicyclo[4.1.0]heptanyloxy)-5-cyclopropyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-(azetidin-1-ylsulfonyl)-4-(3-bicyclo[4.1.0]heptanyloxy)-5-cyclopropyl-2-fluorobenzamide
PubChem CID123593499
Molecular FormulaC20H25FN2O4S
Molecular Weight408.50 g/mol
Exact Mass408.15
IUPAC NameN-(azetidin-1-ylsulfonyl)-4-(3-bicyclo[4.1.0]heptanyloxy)-5-cyclopropyl-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC2CCC3CC3C2)cc1F
InChIInChI=1S/C20H25FN2O4S/c21-18-11-19(27-15-5-4-13-8-14(13)9-15)16(12-2-3-12)10-17(18)20(24)22-28(25,26)23-6-1-7-23/h10-15H,1-9H2,(H,22,24)
InChIKeyAXRDKCWNWZIDAD-UHFFFAOYSA-N
XLogP2.95
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(azetidin-1-ylsulfonyl)-4-(3-bicyclo[4.1.0]heptanyloxy)-5-cyclopropyl-2-fluorobenzamide?
The IUPAC name of N-(azetidin-1-ylsulfonyl)-4-(3-bicyclo[4.1.0]heptanyloxy)-5-cyclopropyl-2-fluorobenzamide (CID 123593499) is N-(azetidin-1-ylsulfonyl)-4-(3-bicyclo[4.1.0]heptanyloxy)-5-cyclopropyl-2-fluorobenzamide.
What is the SMILES notation for N-(azetidin-1-ylsulfonyl)-4-(3-bicyclo[4.1.0]heptanyloxy)-5-cyclopropyl-2-fluorobenzamide?
The canonical SMILES for N-(azetidin-1-ylsulfonyl)-4-(3-bicyclo[4.1.0]heptanyloxy)-5-cyclopropyl-2-fluorobenzamide is O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC2CCC3CC3C2)cc1F.
What is the InChIKey of N-(azetidin-1-ylsulfonyl)-4-(3-bicyclo[4.1.0]heptanyloxy)-5-cyclopropyl-2-fluorobenzamide?
The InChIKey is AXRDKCWNWZIDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O4S/c21-18-11-19(27-15-5-4-13-8-14(13)9-15)16(12-2-3-12)10-17(18)20(24)22-28(25,26)23-6-1-7-23/h10-15H,1-9H2,(H,22,24).
What are the key properties of N-(azetidin-1-ylsulfonyl)-4-(3-bicyclo[4.1.0]heptanyloxy)-5-cyclopropyl-2-fluorobenzamide?
N-(azetidin-1-ylsulfonyl)-4-(3-bicyclo[4.1.0]heptanyloxy)-5-cyclopropyl-2-fluorobenzamide has a molecular weight of 408.50 g/mol, XLogP of 2.95, 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)-4-(3-bicyclo[4.1.0]heptanyloxy)-5-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 123593499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).