N-[2-[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide

C22H20F3N5O4S — CID 155518004

About N-[2-[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide

N-[2-[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide (PubChem CID 155518004) has the molecular formula C22H20F3N5O4S and a molecular weight of 507.49 g/mol. Its IUPAC name is N-[2-[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide
• PubChem CID: 155518004
• Molecular Formula: C22H20F3N5O4S
• Molecular Weight: 507.49 g/mol
• Exact Mass: 507.12
• IUPAC Name: N-[2-[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide
• SMILES: CN(c1cccc2c1CN(c1nc(Nc3ccc4c(c3)OCO4)ncc1C(F)(F)F)C2)S(C)(=O)=O
• InChI: InChI=1S/C22H20F3N5O4S/c1-29(35(2,31)32)17-5-3-4-13-10-30(11-15(13)17)20-16(22(23,24)25)9-26-21(28-20)27-14-6-7-18-19(8-14)34-12-33-18/h3-9H,10-12H2,1-2H3,(H,26,27,28)
• InChIKey: MHWCGJDMYQQZJT-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.49
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[2-[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide (CID 155518004) is N-[2-[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[2-[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[2-[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide is CN(c1cccc2c1CN(c1nc(Nc3ccc4c(c3)OCO4)ncc1C(F)(F)F)C2)S(C)(=O)=O.

What is the InChIKey of N-[2-[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide?

The InChIKey is MHWCGJDMYQQZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O4S/c1-29(35(2,31)32)17-5-3-4-13-10-30(11-15(13)17)20-16(22(23,24)25)9-26-21(28-20)27-14-6-7-18-19(8-14)34-12-33-18/h3-9H,10-12H2,1-2H3,(H,26,27,28).

What are the key properties of N-[2-[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide?

N-[2-[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide has a molecular weight of 507.49 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 155518004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).