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

C22H27ClF2N8O4S — CID 87113969

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

N-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide (PubChem CID 87113969) has the molecular formula C22H27ClF2N8O4S and a molecular weight of 573.03 g/mol. Its IUPAC name is N-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide
• PubChem CID: 87113969
• Molecular Formula: C22H27ClF2N8O4S
• Molecular Weight: 573.03 g/mol
• Exact Mass: 572.15
• IUPAC Name: N-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide
• SMILES: COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(N(Cl)S(C)(=O)=O)CC2)n1
• InChI: InChI=1S/C22H27ClF2N8O4S/c1-36-16-5-3-4-15-17(16)26-19(18(24)25)32(15)22-28-20(27-21(29-22)31-10-12-37-13-11-31)30-8-6-14(7-9-30)33(23)38(2,34)35/h3-5,14,18H,6-13H2,1-2H3
• InChIKey: UNKBASXMBHCMCD-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 118.81 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.03
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide?

The IUPAC name of N-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide (CID 87113969) is N-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide.

What is the SMILES notation for N-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide?

The canonical SMILES for N-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide is COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(N(Cl)S(C)(=O)=O)CC2)n1.

What is the InChIKey of N-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide?

The InChIKey is UNKBASXMBHCMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF2N8O4S/c1-36-16-5-3-4-15-17(16)26-19(18(24)25)32(15)22-28-20(27-21(29-22)31-10-12-37-13-11-31)30-8-6-14(7-9-30)33(23)38(2,34)35/h3-5,14,18H,6-13H2,1-2H3.

What are the key properties of N-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide?

N-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide has a molecular weight of 573.03 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 87113969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).