1-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide

C16H19F3N6O2S — CID 136980499

IUPAC1-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESO=S(=O)(CC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1)NCC(F)(F)F
InChIInChI=1S/C16H19F3N6O2S/c17-16(18,19)8-22-28(26,27)7-10-1-3-11(4-2-10)13-14-12-5-6-20-15(12)21-9-25(14)24-23-13/h5-6,9-11,20,22H,1-4,7-8H2
InChIKeyRFBHCAPWFBMMIB-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.36
Rot. Bonds5

About 1-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide

1-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide (PubChem CID 136980499) has the molecular formula C16H19F3N6O2S and a molecular weight of 416.43 g/mol. Its IUPAC name is 1-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide.

Molecular Properties

Compound Name1-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide
PubChem CID136980499
Molecular FormulaC16H19F3N6O2S
Molecular Weight416.43 g/mol
Exact Mass416.12
IUPAC Name1-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESO=S(=O)(CC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1)NCC(F)(F)F
InChIInChI=1S/C16H19F3N6O2S/c17-16(18,19)8-22-28(26,27)7-10-1-3-11(4-2-10)13-14-12-5-6-20-15(12)21-9-25(14)24-23-13/h5-6,9-11,20,22H,1-4,7-8H2
InChIKeyRFBHCAPWFBMMIB-UHFFFAOYSA-N
XLogP2.36
TPSA105.04 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 ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The IUPAC name of 1-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide (CID 136980499) is 1-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide.
What is the SMILES notation for 1-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The canonical SMILES for 1-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide is O=S(=O)(CC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1)NCC(F)(F)F.
What is the InChIKey of 1-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The InChIKey is RFBHCAPWFBMMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6O2S/c17-16(18,19)8-22-28(26,27)7-10-1-3-11(4-2-10)13-14-12-5-6-20-15(12)21-9-25(14)24-23-13/h5-6,9-11,20,22H,1-4,7-8H2.
What are the key properties of 1-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide?
1-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide has a molecular weight of 416.43 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide is sourced from PubChem (CID 136980499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).