5-cyclopropyl-N-cyclopropylsulfonyl-4-[(6,6-difluoro-3-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-fluorobenzamide

C23H26F3NO4S — CID 149258229

IUPAC5-cyclopropyl-N-cyclopropylsulfonyl-4-[(6,6-difluoro-3-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OCC23CC4CC(C2)C(F)(F)C3C4)cc1F
InChIInChI=1S/C23H26F3NO4S/c24-18-8-19(31-11-22-9-12-5-14(10-22)23(25,26)20(22)6-12)16(13-1-2-13)7-17(18)21(28)27-32(29,30)15-3-4-15/h7-8,12-15,20H,1-6,9-11H2,(H,27,28)
InChIKeyXOSVNOKJCBKEOO-UHFFFAOYSA-N
MW469.53 g/mol
LogP4.38
Rot. Bonds7

About 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(6,6-difluoro-3-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-fluorobenzamide

5-cyclopropyl-N-cyclopropylsulfonyl-4-[(6,6-difluoro-3-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-fluorobenzamide (PubChem CID 149258229) has the molecular formula C23H26F3NO4S and a molecular weight of 469.53 g/mol. Its IUPAC name is 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(6,6-difluoro-3-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-fluorobenzamide.

Molecular Properties

Compound Name5-cyclopropyl-N-cyclopropylsulfonyl-4-[(6,6-difluoro-3-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-fluorobenzamide
PubChem CID149258229
Molecular FormulaC23H26F3NO4S
Molecular Weight469.53 g/mol
Exact Mass469.15
IUPAC Name5-cyclopropyl-N-cyclopropylsulfonyl-4-[(6,6-difluoro-3-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OCC23CC4CC(C2)C(F)(F)C3C4)cc1F
InChIInChI=1S/C23H26F3NO4S/c24-18-8-19(31-11-22-9-12-5-14(10-22)23(25,26)20(22)6-12)16(13-1-2-13)7-17(18)21(28)27-32(29,30)15-3-4-15/h7-8,12-15,20H,1-6,9-11H2,(H,27,28)
InChIKeyXOSVNOKJCBKEOO-UHFFFAOYSA-N
XLogP4.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(6,6-difluoro-3-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-fluorobenzamide?
The IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(6,6-difluoro-3-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-fluorobenzamide (CID 149258229) is 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(6,6-difluoro-3-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-fluorobenzamide.
What is the SMILES notation for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(6,6-difluoro-3-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-fluorobenzamide?
The canonical SMILES for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(6,6-difluoro-3-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-fluorobenzamide is O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OCC23CC4CC(C2)C(F)(F)C3C4)cc1F.
What is the InChIKey of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(6,6-difluoro-3-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-fluorobenzamide?
The InChIKey is XOSVNOKJCBKEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO4S/c24-18-8-19(31-11-22-9-12-5-14(10-22)23(25,26)20(22)6-12)16(13-1-2-13)7-17(18)21(28)27-32(29,30)15-3-4-15/h7-8,12-15,20H,1-6,9-11H2,(H,27,28).
What are the key properties of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(6,6-difluoro-3-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-fluorobenzamide?
5-cyclopropyl-N-cyclopropylsulfonyl-4-[(6,6-difluoro-3-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-fluorobenzamide has a molecular weight of 469.53 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(6,6-difluoro-3-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-fluorobenzamide is sourced from PubChem (CID 149258229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).