(E)-N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide

C80H84F9N11O13S6 — CID 161205625

About (E)-N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide

(E)-N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide (PubChem CID 161205625) has the molecular formula C80H84F9N11O13S6 and a molecular weight of 1771.00 g/mol. Its IUPAC name is (E)-N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide.

Molecular Properties

• Compound Name: (E)-N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide
• PubChem CID: 161205625
• Molecular Formula: C80H84F9N11O13S6
• Molecular Weight: 1771.00 g/mol
• Exact Mass: 1769.44
• IUPAC Name: (E)-N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide
• SMILES: C[C@@H](NS(=O)(=O)/C=C/c1nn(-c2ccc(F)cc2F)c2c1CS(=O)(=O)CC2Cc1cccc(F)c1)C1CCCCC1.O=S1(=O)Cc2c(/C=C/S(=O)(=O)NN3CCCCC3)nn(-c3ccc(F)cc3F)c2C(Cc2cccc(F)c2)C1.O=S1(=O)Cc2c(/C=C/S(=O)(=O)NN3CCOCC3)nn(-c3ccc(F)cc3F)c2C(Cc2cccc(F)c2)C1
• InChI: InChI=1S/C29H32F3N3O4S2.C26H27F3N4O4S2.C25H25F3N4O5S2/c1-19(21-7-3-2-4-8-21)34-41(38,39)13-12-27-25-18-40(36,37)17-22(14-20-6-5-9-23(30)15-20)29(25)35(33-27)28-11-10-24(31)16-26(28)32;27-20-6-4-5-18(14-20)13-19-16-38(34,35)17-22-24(9-12-39(36,37)31-32-10-2-1-3-11-32)30-33(26(19)22)25-8-7-21(28)15-23(25)29;26-19-3-1-2-17(13-19)12-18-15-38(33,34)16-21-23(6-11-39(35,36)30-31-7-9-37-10-8-31)29-32(25(18)21)24-5-4-20(27)14-22(24)28/h5-6,9-13,15-16,19,21-22,34H,2-4,7-8,14,17-18H2,1H3;4-9,12,14-15,19,31H,1-3,10-11,13,16-17H2;1-6,11,13-14,18,30H,7-10,12,15-16H2/b13-12+;12-9+;11-6+/t19-,22?;;/m1../s1
• InChIKey: UVOBPQPYPZQSRE-ZEMVKHRNSA-N
• XLogP: 11.92
• TPSA: 310.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1771.00
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide?

The IUPAC name of (E)-N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide (CID 161205625) is (E)-N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide.

What is the SMILES notation for (E)-N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide?

The canonical SMILES for (E)-N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide is C[C@@H](NS(=O)(=O)/C=C/c1nn(-c2ccc(F)cc2F)c2c1CS(=O)(=O)CC2Cc1cccc(F)c1)C1CCCCC1.O=S1(=O)Cc2c(/C=C/S(=O)(=O)NN3CCCCC3)nn(-c3ccc(F)cc3F)c2C(Cc2cccc(F)c2)C1.O=S1(=O)Cc2c(/C=C/S(=O)(=O)NN3CCOCC3)nn(-c3ccc(F)cc3F)c2C(Cc2cccc(F)c2)C1.

What is the InChIKey of (E)-N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide?

The InChIKey is UVOBPQPYPZQSRE-ZEMVKHRNSA-N. The full InChI is InChI=1S/C29H32F3N3O4S2.C26H27F3N4O4S2.C25H25F3N4O5S2/c1-19(21-7-3-2-4-8-21)34-41(38,39)13-12-27-25-18-40(36,37)17-22(14-20-6-5-9-23(30)15-20)29(25)35(33-27)28-11-10-24(31)16-26(28)32;27-20-6-4-5-18(14-20)13-19-16-38(34,35)17-22-24(9-12-39(36,37)31-32-10-2-1-3-11-32)30-33(26(19)22)25-8-7-21(28)15-23(25)29;26-19-3-1-2-17(13-19)12-18-15-38(33,34)16-21-23(6-11-39(35,36)30-31-7-9-37-10-8-31)29-32(25(18)21)24-5-4-20(27)14-22(24)28/h5-6,9-13,15-16,19,21-22,34H,2-4,7-8,14,17-18H2,1H3;4-9,12,14-15,19,31H,1-3,10-11,13,16-17H2;1-6,11,13-14,18,30H,7-10,12,15-16H2/b13-12+;12-9+;11-6+/t19-,22?;;/m1../s1.

What are the key properties of (E)-N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide?

(E)-N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide has a molecular weight of 1771.00 g/mol, XLogP of 11.92, 22 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide is sourced from PubChem (CID 161205625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).