3,3,3-trifluoro-N-[1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide

C16H19F3N6O2S — CID 58557773

IUPAC3,3,3-trifluoro-N-[1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)NC1CCCN(c2ncc3cnc4[nH]ccc4n23)C1
InChIInChI=1S/C16H19F3N6O2S/c17-16(18,19)4-7-28(26,27)23-11-2-1-6-24(10-11)15-22-9-12-8-21-14-13(25(12)15)3-5-20-14/h3,5,8-9,11,20,23H,1-2,4,6-7,10H2
InChIKeyIAZHLRBRBCHCHN-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.05
Rot. Bonds5

About 3,3,3-trifluoro-N-[1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide

3,3,3-trifluoro-N-[1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide (PubChem CID 58557773) has the molecular formula C16H19F3N6O2S and a molecular weight of 416.43 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide
PubChem CID58557773
Molecular FormulaC16H19F3N6O2S
Molecular Weight416.43 g/mol
Exact Mass416.12
IUPAC Name3,3,3-trifluoro-N-[1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)NC1CCCN(c2ncc3cnc4[nH]ccc4n23)C1
InChIInChI=1S/C16H19F3N6O2S/c17-16(18,19)4-7-28(26,27)23-11-2-1-6-24(10-11)15-22-9-12-8-21-14-13(25(12)15)3-5-20-14/h3,5,8-9,11,20,23H,1-2,4,6-7,10H2
InChIKeyIAZHLRBRBCHCHN-UHFFFAOYSA-N
XLogP2.05
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,3,3-trifluoro-N-[1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide?
The IUPAC name of 3,3,3-trifluoro-N-[1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide (CID 58557773) is 3,3,3-trifluoro-N-[1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide?
The canonical SMILES for 3,3,3-trifluoro-N-[1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide is O=S(=O)(CCC(F)(F)F)NC1CCCN(c2ncc3cnc4[nH]ccc4n23)C1.
What is the InChIKey of 3,3,3-trifluoro-N-[1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide?
The InChIKey is IAZHLRBRBCHCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6O2S/c17-16(18,19)4-7-28(26,27)23-11-2-1-6-24(10-11)15-22-9-12-8-21-14-13(25(12)15)3-5-20-14/h3,5,8-9,11,20,23H,1-2,4,6-7,10H2.
What are the key properties of 3,3,3-trifluoro-N-[1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide?
3,3,3-trifluoro-N-[1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide has a molecular weight of 416.43 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide is sourced from PubChem (CID 58557773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).