methane;N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide

C33H44F6N6O5S — CID 159709735

About methane;N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide

methane;N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide (PubChem CID 159709735) has the molecular formula C33H44F6N6O5S and a molecular weight of 750.81 g/mol. Its IUPAC name is methane;N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide.

Molecular Properties

• Compound Name: methane;N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide
• PubChem CID: 159709735
• Molecular Formula: C33H44F6N6O5S
• Molecular Weight: 750.81 g/mol
• Exact Mass: 750.30
• IUPAC Name: methane;N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide
• SMILES: C.O=S(=O)(NCC1CCC(CNc2nc(NCCN3CCOCC3)c3ccccc3n2)CC1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
• InChI: InChI=1S/C32H40F6N6O5S.CH4/c33-31(34,35)20-48-24-9-10-27(49-21-32(36,37)38)28(17-24)50(45,46)41-19-23-7-5-22(6-8-23)18-40-30-42-26-4-2-1-3-25(26)29(43-30)39-11-12-44-13-15-47-16-14-44;/h1-4,9-10,17,22-23,41H,5-8,11-16,18-21H2,(H2,39,40,42,43);1H4
• InChIKey: MYRGFYVLWKLHBC-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 126.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.81
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methane;N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide?

The IUPAC name of methane;N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide (CID 159709735) is methane;N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide.

What is the SMILES notation for methane;N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide?

The canonical SMILES for methane;N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide is C.O=S(=O)(NCC1CCC(CNc2nc(NCCN3CCOCC3)c3ccccc3n2)CC1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F.

What is the InChIKey of methane;N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide?

The InChIKey is MYRGFYVLWKLHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F6N6O5S.CH4/c33-31(34,35)20-48-24-9-10-27(49-21-32(36,37)38)28(17-24)50(45,46)41-19-23-7-5-22(6-8-23)18-40-30-42-26-4-2-1-3-25(26)29(43-30)39-11-12-44-13-15-47-16-14-44;/h1-4,9-10,17,22-23,41H,5-8,11-16,18-21H2,(H2,39,40,42,43);1H4.

What are the key properties of methane;N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide?

methane;N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide has a molecular weight of 750.81 g/mol, XLogP of 6.09, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methane;N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide is sourced from PubChem (CID 159709735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).