[3,5-bis(hydroxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate

C26H22F3N3O6S — CID 58612406

About [3,5-bis(hydroxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate

[3,5-bis(hydroxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate (PubChem CID 58612406) has the molecular formula C26H22F3N3O6S and a molecular weight of 561.54 g/mol. Its IUPAC name is [3,5-bis(hydroxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate.

Molecular Properties

• Compound Name: [3,5-bis(hydroxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
• PubChem CID: 58612406
• Molecular Formula: C26H22F3N3O6S
• Molecular Weight: 561.54 g/mol
• Exact Mass: 561.12
• IUPAC Name: [3,5-bis(hydroxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
• SMILES: Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)Oc3cc(CO)cc(CO)c3)cc2)cc1
• InChI: InChI=1S/C26H22F3N3O6S/c1-16-2-4-19(5-3-16)23-13-24(26(27,28)29)30-32(23)20-6-8-22(9-7-20)39(36,37)31-25(35)38-21-11-17(14-33)10-18(12-21)15-34/h2-13,33-34H,14-15H2,1H3,(H,31,35)
• InChIKey: IWWGDLCDCSDEFP-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 130.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.54
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(hydroxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate?

The IUPAC name of [3,5-bis(hydroxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate (CID 58612406) is [3,5-bis(hydroxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate.

What is the SMILES notation for [3,5-bis(hydroxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate?

The canonical SMILES for [3,5-bis(hydroxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)Oc3cc(CO)cc(CO)c3)cc2)cc1.

What is the InChIKey of [3,5-bis(hydroxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate?

The InChIKey is IWWGDLCDCSDEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O6S/c1-16-2-4-19(5-3-16)23-13-24(26(27,28)29)30-32(23)20-6-8-22(9-7-20)39(36,37)31-25(35)38-21-11-17(14-33)10-18(12-21)15-34/h2-13,33-34H,14-15H2,1H3,(H,31,35).

What are the key properties of [3,5-bis(hydroxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate?

[3,5-bis(hydroxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate has a molecular weight of 561.54 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(hydroxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 58612406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).