[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-2-[(2-methyl-1-methylsulfinylpropan-2-yl)carbamoyl]phenyl] methanesulfonate

C24H25F7N2O6S2 — CID 58601437

About [3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-2-[(2-methyl-1-methylsulfinylpropan-2-yl)carbamoyl]phenyl] methanesulfonate

[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-2-[(2-methyl-1-methylsulfinylpropan-2-yl)carbamoyl]phenyl] methanesulfonate (PubChem CID 58601437) has the molecular formula C24H25F7N2O6S2 and a molecular weight of 634.59 g/mol. Its IUPAC name is [3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-2-[(2-methyl-1-methylsulfinylpropan-2-yl)carbamoyl]phenyl] methanesulfonate.

Molecular Properties

• Compound Name: [3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-2-[(2-methyl-1-methylsulfinylpropan-2-yl)carbamoyl]phenyl] methanesulfonate
• PubChem CID: 58601437
• Molecular Formula: C24H25F7N2O6S2
• Molecular Weight: 634.59 g/mol
• Exact Mass: 634.10
• IUPAC Name: [3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-2-[(2-methyl-1-methylsulfinylpropan-2-yl)carbamoyl]phenyl] methanesulfonate
• SMILES: Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(OS(C)(=O)=O)c1C(=O)NC(C)(C)CS(C)=O
• InChI: InChI=1S/C24H25F7N2O6S2/c1-13-11-14(22(25,23(26,27)28)24(29,30)31)9-10-16(13)32-19(34)15-7-6-8-17(39-41(5,37)38)18(15)20(35)33-21(2,3)12-40(4)36/h6-11H,12H2,1-5H3,(H,32,34)(H,33,35)
• InChIKey: JJCHFJYKMSPOQK-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 118.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.59
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-2-[(2-methyl-1-methylsulfinylpropan-2-yl)carbamoyl]phenyl] methanesulfonate?

The IUPAC name of [3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-2-[(2-methyl-1-methylsulfinylpropan-2-yl)carbamoyl]phenyl] methanesulfonate (CID 58601437) is [3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-2-[(2-methyl-1-methylsulfinylpropan-2-yl)carbamoyl]phenyl] methanesulfonate.

What is the SMILES notation for [3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-2-[(2-methyl-1-methylsulfinylpropan-2-yl)carbamoyl]phenyl] methanesulfonate?

The canonical SMILES for [3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-2-[(2-methyl-1-methylsulfinylpropan-2-yl)carbamoyl]phenyl] methanesulfonate is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(OS(C)(=O)=O)c1C(=O)NC(C)(C)CS(C)=O.

What is the InChIKey of [3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-2-[(2-methyl-1-methylsulfinylpropan-2-yl)carbamoyl]phenyl] methanesulfonate?

The InChIKey is JJCHFJYKMSPOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F7N2O6S2/c1-13-11-14(22(25,23(26,27)28)24(29,30)31)9-10-16(13)32-19(34)15-7-6-8-17(39-41(5,37)38)18(15)20(35)33-21(2,3)12-40(4)36/h6-11H,12H2,1-5H3,(H,32,34)(H,33,35).

What are the key properties of [3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-2-[(2-methyl-1-methylsulfinylpropan-2-yl)carbamoyl]phenyl] methanesulfonate?

[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-2-[(2-methyl-1-methylsulfinylpropan-2-yl)carbamoyl]phenyl] methanesulfonate has a molecular weight of 634.59 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-2-[(2-methyl-1-methylsulfinylpropan-2-yl)carbamoyl]phenyl] methanesulfonate is sourced from PubChem (CID 58601437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).