tert-butyl N-methylsulfonyl-N-morpholin-4-ylcarbamate;1-(2,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carbaldehyde;(E)-2-[1-(2,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;methane

C56H64F6N8O9S4 — CID 160759770

About tert-butyl N-methylsulfonyl-N-morpholin-4-ylcarbamate;1-(2,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carbaldehyde;(E)-2-[1-(2,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;methane

tert-butyl N-methylsulfonyl-N-morpholin-4-ylcarbamate;1-(2,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carbaldehyde;(E)-2-[1-(2,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;methane (PubChem CID 160759770) has the molecular formula C56H64F6N8O9S4 and a molecular weight of 1235.43 g/mol. Its IUPAC name is tert-butyl N-methylsulfonyl-N-morpholin-4-ylcarbamate;1-(2,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carbaldehyde;(E)-2-[1-(2,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;methane.

Molecular Properties

• Compound Name: tert-butyl N-methylsulfonyl-N-morpholin-4-ylcarbamate;1-(2,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carbaldehyde;(E)-2-[1-(2,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;methane
• PubChem CID: 160759770
• Molecular Formula: C56H64F6N8O9S4
• Molecular Weight: 1235.43 g/mol
• Exact Mass: 1234.36
• IUPAC Name: tert-butyl N-methylsulfonyl-N-morpholin-4-ylcarbamate;1-(2,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carbaldehyde;(E)-2-[1-(2,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;methane
• SMILES: C.CC(C)(C)OC(=O)N(N1CCOCC1)S(C)(=O)=O.O=Cc1nn(-c2ccc(F)cc2F)c2c1CSCC2Cc1ccc(F)cc1.O=S(=O)(/C=C/c1nn(-c2ccc(F)cc2F)c2c1CSCC2Cc1ccc(F)cc1)NN1CCOCC1
• InChI: InChI=1S/C25H25F3N4O3S2.C20H15F3N2OS.C10H20N2O5S.CH4/c26-19-3-1-17(2-4-19)13-18-15-36-16-21-23(7-12-37(33,34)30-31-8-10-35-11-9-31)29-32(25(18)21)24-6-5-20(27)14-22(24)28;21-14-3-1-12(2-4-14)7-13-10-27-11-16-18(9-26)24-25(20(13)16)19-6-5-15(22)8-17(19)23;1-10(2,3)17-9(13)12(18(4,14)15)11-5-7-16-8-6-11;/h1-7,12,14,18,30H,8-11,13,15-16H2;1-6,8-9,13H,7,10-11H2;5-8H2,1-4H3;1H4/b12-7+
• InChIKey: RXXFAOKPMOYQJM-OKDQOLBWSA-N
• XLogP: 9.74
• TPSA: 187.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.43
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methylsulfonyl-N-morpholin-4-ylcarbamate;1-(2,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carbaldehyde;(E)-2-[1-(2,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;methane?

The IUPAC name of tert-butyl N-methylsulfonyl-N-morpholin-4-ylcarbamate;1-(2,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carbaldehyde;(E)-2-[1-(2,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;methane (CID 160759770) is tert-butyl N-methylsulfonyl-N-morpholin-4-ylcarbamate;1-(2,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carbaldehyde;(E)-2-[1-(2,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;methane.

What is the SMILES notation for tert-butyl N-methylsulfonyl-N-morpholin-4-ylcarbamate;1-(2,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carbaldehyde;(E)-2-[1-(2,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;methane?

The canonical SMILES for tert-butyl N-methylsulfonyl-N-morpholin-4-ylcarbamate;1-(2,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carbaldehyde;(E)-2-[1-(2,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;methane is C.CC(C)(C)OC(=O)N(N1CCOCC1)S(C)(=O)=O.O=Cc1nn(-c2ccc(F)cc2F)c2c1CSCC2Cc1ccc(F)cc1.O=S(=O)(/C=C/c1nn(-c2ccc(F)cc2F)c2c1CSCC2Cc1ccc(F)cc1)NN1CCOCC1.

What is the InChIKey of tert-butyl N-methylsulfonyl-N-morpholin-4-ylcarbamate;1-(2,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carbaldehyde;(E)-2-[1-(2,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;methane?

The InChIKey is RXXFAOKPMOYQJM-OKDQOLBWSA-N. The full InChI is InChI=1S/C25H25F3N4O3S2.C20H15F3N2OS.C10H20N2O5S.CH4/c26-19-3-1-17(2-4-19)13-18-15-36-16-21-23(7-12-37(33,34)30-31-8-10-35-11-9-31)29-32(25(18)21)24-6-5-20(27)14-22(24)28;21-14-3-1-12(2-4-14)7-13-10-27-11-16-18(9-26)24-25(20(13)16)19-6-5-15(22)8-17(19)23;1-10(2,3)17-9(13)12(18(4,14)15)11-5-7-16-8-6-11;/h1-7,12,14,18,30H,8-11,13,15-16H2;1-6,8-9,13H,7,10-11H2;5-8H2,1-4H3;1H4/b12-7+;;;.

What are the key properties of tert-butyl N-methylsulfonyl-N-morpholin-4-ylcarbamate;1-(2,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carbaldehyde;(E)-2-[1-(2,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;methane?

tert-butyl N-methylsulfonyl-N-morpholin-4-ylcarbamate;1-(2,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carbaldehyde;(E)-2-[1-(2,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;methane has a molecular weight of 1235.43 g/mol, XLogP of 9.74, 13 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methylsulfonyl-N-morpholin-4-ylcarbamate;1-(2,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carbaldehyde;(E)-2-[1-(2,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;methane is sourced from PubChem (CID 160759770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).