3,3,3-trifluoro-N-[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfinamide

C17H20F3N5OS — CID 129131055

IUPAC3,3,3-trifluoro-N-[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfinamide
SMILESCC1CC(NS(=O)CCC(F)(F)F)CC1c1cnc2cnc3[nH]ccc3n12
InChIInChI=1S/C17H20F3N5OS/c1-10-6-11(24-27(26)5-3-17(18,19)20)7-12(10)14-8-22-15-9-23-16-13(25(14)15)2-4-21-16/h2,4,8-12,21,24H,3,5-7H2,1H3
InChIKeyCFUUEZOEGIKMHL-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.30
Rot. Bonds5

About 3,3,3-trifluoro-N-[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfinamide

3,3,3-trifluoro-N-[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfinamide (PubChem CID 129131055) has the molecular formula C17H20F3N5OS and a molecular weight of 399.44 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfinamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfinamide
PubChem CID129131055
Molecular FormulaC17H20F3N5OS
Molecular Weight399.44 g/mol
Exact Mass399.13
IUPAC Name3,3,3-trifluoro-N-[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfinamide
SMILESCC1CC(NS(=O)CCC(F)(F)F)CC1c1cnc2cnc3[nH]ccc3n12
InChIInChI=1S/C17H20F3N5OS/c1-10-6-11(24-27(26)5-3-17(18,19)20)7-12(10)14-8-22-15-9-23-16-13(25(14)15)2-4-21-16/h2,4,8-12,21,24H,3,5-7H2,1H3
InChIKeyCFUUEZOEGIKMHL-UHFFFAOYSA-N
XLogP3.30
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,3,3-trifluoro-N-[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfinamide?
The IUPAC name of 3,3,3-trifluoro-N-[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfinamide (CID 129131055) is 3,3,3-trifluoro-N-[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfinamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfinamide?
The canonical SMILES for 3,3,3-trifluoro-N-[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfinamide is CC1CC(NS(=O)CCC(F)(F)F)CC1c1cnc2cnc3[nH]ccc3n12.
What is the InChIKey of 3,3,3-trifluoro-N-[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfinamide?
The InChIKey is CFUUEZOEGIKMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5OS/c1-10-6-11(24-27(26)5-3-17(18,19)20)7-12(10)14-8-22-15-9-23-16-13(25(14)15)2-4-21-16/h2,4,8-12,21,24H,3,5-7H2,1H3.
What are the key properties of 3,3,3-trifluoro-N-[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfinamide?
3,3,3-trifluoro-N-[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfinamide has a molecular weight of 399.44 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfinamide is sourced from PubChem (CID 129131055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).