2,2,2-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)pyrrolidin-3-yl]ethanesulfonamide

C15H15F3N6O2S — CID 90079699

IUPAC2,2,2-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)pyrrolidin-3-yl]ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)NC1CCN(c2nccc3nnc4[nH]ccc4c23)C1
InChIInChI=1S/C15H15F3N6O2S/c16-15(17,18)8-27(25,26)23-9-3-6-24(7-9)14-12-10-1-4-19-13(10)22-21-11(12)2-5-20-14/h1-2,4-5,9,23H,3,6-8H2,(H,19,22)
InChIKeyVDUMLPGLQUPHQB-UHFFFAOYSA-N
MW400.39 g/mol
LogP1.57
Rot. Bonds4

About 2,2,2-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)pyrrolidin-3-yl]ethanesulfonamide

2,2,2-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)pyrrolidin-3-yl]ethanesulfonamide (PubChem CID 90079699) has the molecular formula C15H15F3N6O2S and a molecular weight of 400.39 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)pyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)pyrrolidin-3-yl]ethanesulfonamide
PubChem CID90079699
Molecular FormulaC15H15F3N6O2S
Molecular Weight400.39 g/mol
Exact Mass400.09
IUPAC Name2,2,2-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)pyrrolidin-3-yl]ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)NC1CCN(c2nccc3nnc4[nH]ccc4c23)C1
InChIInChI=1S/C15H15F3N6O2S/c16-15(17,18)8-27(25,26)23-9-3-6-24(7-9)14-12-10-1-4-19-13(10)22-21-11(12)2-5-20-14/h1-2,4-5,9,23H,3,6-8H2,(H,19,22)
InChIKeyVDUMLPGLQUPHQB-UHFFFAOYSA-N
XLogP1.57
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,2,2-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)pyrrolidin-3-yl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)pyrrolidin-3-yl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)pyrrolidin-3-yl]ethanesulfonamide (CID 90079699) is 2,2,2-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)pyrrolidin-3-yl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)pyrrolidin-3-yl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)pyrrolidin-3-yl]ethanesulfonamide is O=S(=O)(CC(F)(F)F)NC1CCN(c2nccc3nnc4[nH]ccc4c23)C1.
What is the InChIKey of 2,2,2-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)pyrrolidin-3-yl]ethanesulfonamide?
The InChIKey is VDUMLPGLQUPHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N6O2S/c16-15(17,18)8-27(25,26)23-9-3-6-24(7-9)14-12-10-1-4-19-13(10)22-21-11(12)2-5-20-14/h1-2,4-5,9,23H,3,6-8H2,(H,19,22).
What are the key properties of 2,2,2-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)pyrrolidin-3-yl]ethanesulfonamide?
2,2,2-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)pyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 400.39 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)pyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 90079699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).