4-(1-ethylsulfonylpiperidin-4-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

C19H19F3N6O2S2 — CID 19499811

IUPAC4-(1-ethylsulfonylpiperidin-4-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
SMILESCCS(=O)(=O)N1CCC(c2nc3c4sc5nc(C(F)(F)F)cc(C)c5c4ncn3n2)CC1
InChIInChI=1S/C19H19F3N6O2S2/c1-3-32(29,30)27-6-4-11(5-7-27)16-25-17-15-14(23-9-28(17)26-16)13-10(2)8-12(19(20,21)22)24-18(13)31-15/h8-9,11H,3-7H2,1-2H3
InChIKeyBPLYCJFKZQCTGJ-UHFFFAOYSA-N
MW484.53 g/mol
LogP3.74
Rot. Bonds3

About 4-(1-ethylsulfonylpiperidin-4-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

4-(1-ethylsulfonylpiperidin-4-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (PubChem CID 19499811) has the molecular formula C19H19F3N6O2S2 and a molecular weight of 484.53 g/mol. Its IUPAC name is 4-(1-ethylsulfonylpiperidin-4-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.

Molecular Properties

Compound Name4-(1-ethylsulfonylpiperidin-4-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
PubChem CID19499811
Molecular FormulaC19H19F3N6O2S2
Molecular Weight484.53 g/mol
Exact Mass484.10
IUPAC Name4-(1-ethylsulfonylpiperidin-4-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
SMILESCCS(=O)(=O)N1CCC(c2nc3c4sc5nc(C(F)(F)F)cc(C)c5c4ncn3n2)CC1
InChIInChI=1S/C19H19F3N6O2S2/c1-3-32(29,30)27-6-4-11(5-7-27)16-25-17-15-14(23-9-28(17)26-16)13-10(2)8-12(19(20,21)22)24-18(13)31-15/h8-9,11H,3-7H2,1-2H3
InChIKeyBPLYCJFKZQCTGJ-UHFFFAOYSA-N
XLogP3.74
TPSA93.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(1-ethylsulfonylpiperidin-4-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylsulfonylpiperidin-4-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The IUPAC name of 4-(1-ethylsulfonylpiperidin-4-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (CID 19499811) is 4-(1-ethylsulfonylpiperidin-4-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.
What is the SMILES notation for 4-(1-ethylsulfonylpiperidin-4-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The canonical SMILES for 4-(1-ethylsulfonylpiperidin-4-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is CCS(=O)(=O)N1CCC(c2nc3c4sc5nc(C(F)(F)F)cc(C)c5c4ncn3n2)CC1.
What is the InChIKey of 4-(1-ethylsulfonylpiperidin-4-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The InChIKey is BPLYCJFKZQCTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O2S2/c1-3-32(29,30)27-6-4-11(5-7-27)16-25-17-15-14(23-9-28(17)26-16)13-10(2)8-12(19(20,21)22)24-18(13)31-15/h8-9,11H,3-7H2,1-2H3.
What are the key properties of 4-(1-ethylsulfonylpiperidin-4-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
4-(1-ethylsulfonylpiperidin-4-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene has a molecular weight of 484.53 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylsulfonylpiperidin-4-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is sourced from PubChem (CID 19499811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).