4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-(trifluoromethoxy)benzenesulfonamide

C30H30F3NO8S — CID 123586921

About 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-(trifluoromethoxy)benzenesulfonamide

4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 123586921) has the molecular formula C30H30F3NO8S and a molecular weight of 621.63 g/mol. Its IUPAC name is 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-(trifluoromethoxy)benzenesulfonamide
• PubChem CID: 123586921
• Molecular Formula: C30H30F3NO8S
• Molecular Weight: 621.63 g/mol
• Exact Mass: 621.16
• IUPAC Name: 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-(trifluoromethoxy)benzenesulfonamide
• SMILES: Cc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)NC(C)(CO)CO)c(OC(F)(F)F)c1
• InChI: InChI=1S/C30H30F3NO8S/c1-18-3-4-19(12-27(37)29(9-10-29)21-6-7-23-24(14-21)41-17-40-23)11-22(18)20-5-8-26(25(13-20)42-30(31,32)33)43(38,39)34-28(2,15-35)16-36/h3-8,11,13-14,34-36H,9-10,12,15-17H2,1-2H3
• InChIKey: UZZWLYLKYVMKFL-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.63
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-(trifluoromethoxy)benzenesulfonamide?

The IUPAC name of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-(trifluoromethoxy)benzenesulfonamide (CID 123586921) is 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-(trifluoromethoxy)benzenesulfonamide.

What is the SMILES notation for 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-(trifluoromethoxy)benzenesulfonamide?

The canonical SMILES for 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-(trifluoromethoxy)benzenesulfonamide is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)NC(C)(CO)CO)c(OC(F)(F)F)c1.

What is the InChIKey of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-(trifluoromethoxy)benzenesulfonamide?

The InChIKey is UZZWLYLKYVMKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3NO8S/c1-18-3-4-19(12-27(37)29(9-10-29)21-6-7-23-24(14-21)41-17-40-23)11-22(18)20-5-8-26(25(13-20)42-30(31,32)33)43(38,39)34-28(2,15-35)16-36/h3-8,11,13-14,34-36H,9-10,12,15-17H2,1-2H3.

What are the key properties of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-(trifluoromethoxy)benzenesulfonamide?

4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 621.63 g/mol, XLogP of 4.15, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 123586921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).