3,3,3-trifluoro-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide

C15H16F3N5O2S — CID 166936242

IUPAC3,3,3-trifluoro-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide
SMILESC=C(CCNS(=O)(=O)CCC(F)(F)F)n1cnc2cnc3[nH]ccc3c21
InChIInChI=1S/C15H16F3N5O2S/c1-10(2-6-22-26(24,25)7-4-15(16,17)18)23-9-21-12-8-20-14-11(13(12)23)3-5-19-14/h3,5,8-9,22H,1-2,4,6-7H2,(H,19,20)
InChIKeyAZJGROXBUDIALY-UHFFFAOYSA-N
MW387.39 g/mol
LogP2.65
Rot. Bonds7

About 3,3,3-trifluoro-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide

3,3,3-trifluoro-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide (PubChem CID 166936242) has the molecular formula C15H16F3N5O2S and a molecular weight of 387.39 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide
PubChem CID166936242
Molecular FormulaC15H16F3N5O2S
Molecular Weight387.39 g/mol
Exact Mass387.10
IUPAC Name3,3,3-trifluoro-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide
SMILESC=C(CCNS(=O)(=O)CCC(F)(F)F)n1cnc2cnc3[nH]ccc3c21
InChIInChI=1S/C15H16F3N5O2S/c1-10(2-6-22-26(24,25)7-4-15(16,17)18)23-9-21-12-8-20-14-11(13(12)23)3-5-19-14/h3,5,8-9,22H,1-2,4,6-7H2,(H,19,20)
InChIKeyAZJGROXBUDIALY-UHFFFAOYSA-N
XLogP2.65
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,3,3-trifluoro-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide with MolForge

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Related Compounds

2-methyl-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide
CID 166936382
1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pent-4-enylsulfonyl]azetidine-3-carbonitrile
CID 166936621
3-methoxy-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]propane-1-sulfonamide
CID 170373786
1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]-3-(2,2,2-trifluoroethyl)urea
CID 166936433
3-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 140566232
3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58394819
1-cyclopropyl-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]urea
CID 170452122
3-(1-cyclopropylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395032
4-oxo-5-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]pentanenitrile
CID 163894586
2,2-dimethyl-3-oxo-3-[(3R)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
CID 58394521
cis-(1R,3S)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol
CID 91665635
3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395359

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide?
The IUPAC name of 3,3,3-trifluoro-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide (CID 166936242) is 3,3,3-trifluoro-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide?
The canonical SMILES for 3,3,3-trifluoro-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide is C=C(CCNS(=O)(=O)CCC(F)(F)F)n1cnc2cnc3[nH]ccc3c21.
What is the InChIKey of 3,3,3-trifluoro-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide?
The InChIKey is AZJGROXBUDIALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O2S/c1-10(2-6-22-26(24,25)7-4-15(16,17)18)23-9-21-12-8-20-14-11(13(12)23)3-5-19-14/h3,5,8-9,22H,1-2,4,6-7H2,(H,19,20).
What are the key properties of 3,3,3-trifluoro-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide?
3,3,3-trifluoro-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide has a molecular weight of 387.39 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide is sourced from PubChem (CID 166936242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).