2,2,2-trifluoro-N-[1-(5,7,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]ethanesulfonamide

C15H16F3N7O2S — CID 140686243

IUPAC2,2,2-trifluoro-N-[1-(5,7,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)NC1CCCN(c2[nH]ncc3nnc4nccc4c23)C1
InChIInChI=1S/C15H16F3N7O2S/c16-15(17,18)8-28(26,27)24-9-2-1-5-25(7-9)14-12-10-3-4-19-13(10)22-21-11(12)6-20-23-14/h3-4,6,9,23-24H,1-2,5,7-8H2
InChIKeyBVBFHTCKJFAWSU-UHFFFAOYSA-N
MW415.40 g/mol
LogP1.35
Rot. Bonds4

About 2,2,2-trifluoro-N-[1-(5,7,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]ethanesulfonamide

2,2,2-trifluoro-N-[1-(5,7,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]ethanesulfonamide (PubChem CID 140686243) has the molecular formula C15H16F3N7O2S and a molecular weight of 415.40 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[1-(5,7,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[1-(5,7,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]ethanesulfonamide
PubChem CID140686243
Molecular FormulaC15H16F3N7O2S
Molecular Weight415.40 g/mol
Exact Mass415.10
IUPAC Name2,2,2-trifluoro-N-[1-(5,7,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)NC1CCCN(c2[nH]ncc3nnc4nccc4c23)C1
InChIInChI=1S/C15H16F3N7O2S/c16-15(17,18)8-28(26,27)24-9-2-1-5-25(7-9)14-12-10-3-4-19-13(10)22-21-11(12)6-20-23-14/h3-4,6,9,23-24H,1-2,5,7-8H2
InChIKeyBVBFHTCKJFAWSU-UHFFFAOYSA-N
XLogP1.35
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,2,2-trifluoro-N-[1-(5,7,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]ethanesulfonamide with MolForge

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Related Compounds

1-(5,7,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)-N-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxamide
CID 140686246
1-cyano-N-[1-(5,7,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)pyrrolidin-3-yl]methanesulfonamide
CID 137024719
4,4,4-trifluoro-N-[1-(5,7,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]butanamide
CID 136631321
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
1-cyano-N-[1-(5,7,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-yl]methanesulfonamide
CID 137124785
1-(5,7,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 140686244
2,2,2-trifluoro-N-[1-(3H-pyrrolo[2,3-c][2,7]naphthyridin-9-yl)pyrrolidin-3-yl]ethanesulfonamide
CID 123226752
[1-(5,7,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl] N-propan-2-ylcarbamate
CID 137211001
1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 140686273
1-(5,7,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(3,3,3-trifluoropropyl)piperidine-3-carboxamide
CID 140686230
2-[(1-pyrimidin-2-ylpiperidin-3-yl)sulfamoyl]acetic acid
CID 43715625
N-[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-3-yl]methanesulfonamide
CID 163354863

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[1-(5,7,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[1-(5,7,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]ethanesulfonamide (CID 140686243) is 2,2,2-trifluoro-N-[1-(5,7,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[1-(5,7,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[1-(5,7,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]ethanesulfonamide is O=S(=O)(CC(F)(F)F)NC1CCCN(c2[nH]ncc3nnc4nccc4c23)C1.
What is the InChIKey of 2,2,2-trifluoro-N-[1-(5,7,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]ethanesulfonamide?
The InChIKey is BVBFHTCKJFAWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N7O2S/c16-15(17,18)8-28(26,27)24-9-2-1-5-25(7-9)14-12-10-3-4-19-13(10)22-21-11(12)6-20-23-14/h3-4,6,9,23-24H,1-2,5,7-8H2.
What are the key properties of 2,2,2-trifluoro-N-[1-(5,7,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]ethanesulfonamide?
2,2,2-trifluoro-N-[1-(5,7,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]ethanesulfonamide has a molecular weight of 415.40 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[1-(5,7,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 140686243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).