N-[4-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]methanesulfonamide

C23H30F2N8O4S — CID 46917426

IUPACN-[4-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]methanesulfonamide
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(NC2CCC(NS(C)(=O)=O)CC2)nc(N2CCOCC2)n1
InChIInChI=1S/C23H30F2N8O4S/c1-36-17-5-3-4-16-18(17)27-20(19(24)25)33(16)23-29-21(28-22(30-23)32-10-12-37-13-11-32)26-14-6-8-15(9-7-14)31-38(2,34)35/h3-5,14-15,19,31H,6-13H2,1-2H3,(H,26,28,29,30)
InChIKeyGDCHJMMCVLIZFC-UHFFFAOYSA-N
MW552.61 g/mol
LogP2.27
Rot. Bonds8

About N-[4-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]methanesulfonamide

N-[4-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]methanesulfonamide (PubChem CID 46917426) has the molecular formula C23H30F2N8O4S and a molecular weight of 552.61 g/mol. Its IUPAC name is N-[4-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]methanesulfonamide
PubChem CID46917426
Molecular FormulaC23H30F2N8O4S
Molecular Weight552.61 g/mol
Exact Mass552.21
IUPAC NameN-[4-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]methanesulfonamide
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(NC2CCC(NS(C)(=O)=O)CC2)nc(N2CCOCC2)n1
InChIInChI=1S/C23H30F2N8O4S/c1-36-17-5-3-4-16-18(17)27-20(19(24)25)33(16)23-29-21(28-22(30-23)32-10-12-37-13-11-32)26-14-6-8-15(9-7-14)31-38(2,34)35/h3-5,14-15,19,31H,6-13H2,1-2H3,(H,26,28,29,30)
InChIKeyGDCHJMMCVLIZFC-UHFFFAOYSA-N
XLogP2.27
TPSA136.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.61
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[4-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]methanesulfonamide (CID 46917426) is N-[4-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]methanesulfonamide is COc1cccc2c1nc(C(F)F)n2-c1nc(NC2CCC(NS(C)(=O)=O)CC2)nc(N2CCOCC2)n1.
What is the InChIKey of N-[4-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]methanesulfonamide?
The InChIKey is GDCHJMMCVLIZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N8O4S/c1-36-17-5-3-4-16-18(17)27-20(19(24)25)33(16)23-29-21(28-22(30-23)32-10-12-37-13-11-32)26-14-6-8-15(9-7-14)31-38(2,34)35/h3-5,14-15,19,31H,6-13H2,1-2H3,(H,26,28,29,30).
What are the key properties of N-[4-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]methanesulfonamide?
N-[4-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]methanesulfonamide has a molecular weight of 552.61 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 46917426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).