[10-(benzenesulfonyl)-12-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanamine

C22H23F3N6O2S — CID 67324251

IUPAC[10-(benzenesulfonyl)-12-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanamine
SMILESNCc1nc2c(cnc3c2c(C2CCN(CC(F)(F)F)CC2)cn3S(=O)(=O)c2ccccc2)[nH]1
InChIInChI=1S/C22H23F3N6O2S/c23-22(24,25)13-30-8-6-14(7-9-30)16-12-31(34(32,33)15-4-2-1-3-5-15)21-19(16)20-17(11-27-21)28-18(10-26)29-20/h1-5,11-12,14H,6-10,13,26H2,(H,28,29)
InChIKeyQRMZBNGPVQJXMQ-UHFFFAOYSA-N
MW492.53 g/mol
LogP3.35
Rot. Bonds5

About [10-(benzenesulfonyl)-12-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanamine

[10-(benzenesulfonyl)-12-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanamine (PubChem CID 67324251) has the molecular formula C22H23F3N6O2S and a molecular weight of 492.53 g/mol. Its IUPAC name is [10-(benzenesulfonyl)-12-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanamine.

Molecular Properties

Compound Name[10-(benzenesulfonyl)-12-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanamine
PubChem CID67324251
Molecular FormulaC22H23F3N6O2S
Molecular Weight492.53 g/mol
Exact Mass492.16
IUPAC Name[10-(benzenesulfonyl)-12-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanamine
SMILESNCc1nc2c(cnc3c2c(C2CCN(CC(F)(F)F)CC2)cn3S(=O)(=O)c2ccccc2)[nH]1
InChIInChI=1S/C22H23F3N6O2S/c23-22(24,25)13-30-8-6-14(7-9-30)16-12-31(34(32,33)15-4-2-1-3-5-15)21-19(16)20-17(11-27-21)28-18(10-26)29-20/h1-5,11-12,14H,6-10,13,26H2,(H,28,29)
InChIKeyQRMZBNGPVQJXMQ-UHFFFAOYSA-N
XLogP3.35
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [10-(benzenesulfonyl)-12-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [10-(benzenesulfonyl)-12-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanamine?
The IUPAC name of [10-(benzenesulfonyl)-12-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanamine (CID 67324251) is [10-(benzenesulfonyl)-12-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanamine.
What is the SMILES notation for [10-(benzenesulfonyl)-12-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanamine?
The canonical SMILES for [10-(benzenesulfonyl)-12-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanamine is NCc1nc2c(cnc3c2c(C2CCN(CC(F)(F)F)CC2)cn3S(=O)(=O)c2ccccc2)[nH]1.
What is the InChIKey of [10-(benzenesulfonyl)-12-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanamine?
The InChIKey is QRMZBNGPVQJXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O2S/c23-22(24,25)13-30-8-6-14(7-9-30)16-12-31(34(32,33)15-4-2-1-3-5-15)21-19(16)20-17(11-27-21)28-18(10-26)29-20/h1-5,11-12,14H,6-10,13,26H2,(H,28,29).
What are the key properties of [10-(benzenesulfonyl)-12-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanamine?
[10-(benzenesulfonyl)-12-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanamine has a molecular weight of 492.53 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(benzenesulfonyl)-12-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanamine is sourced from PubChem (CID 67324251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).