4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2S)-2,3-dihydroxypropyl]benzenesulfonamide

C28H29NO7S — CID 123771744

About 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2S)-2,3-dihydroxypropyl]benzenesulfonamide

4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2S)-2,3-dihydroxypropyl]benzenesulfonamide (PubChem CID 123771744) has the molecular formula C28H29NO7S and a molecular weight of 523.61 g/mol. Its IUPAC name is 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2S)-2,3-dihydroxypropyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2S)-2,3-dihydroxypropyl]benzenesulfonamide
• PubChem CID: 123771744
• Molecular Formula: C28H29NO7S
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.17
• IUPAC Name: 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2S)-2,3-dihydroxypropyl]benzenesulfonamide
• SMILES: Cc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)NC[C@H](O)CO)cc1
• InChI: InChI=1S/C28H29NO7S/c1-18-2-3-19(13-27(32)28(10-11-28)21-6-9-25-26(14-21)36-17-35-25)12-24(18)20-4-7-23(8-5-20)37(33,34)29-15-22(31)16-30/h2-9,12,14,22,29-31H,10-11,13,15-17H2,1H3/t22-/m0/s1
• InChIKey: TWDBETJTXFVUDC-QFIPXVFZSA-N
• XLogP: 2.87
• TPSA: 122.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2S)-2,3-dihydroxypropyl]benzenesulfonamide (CID 123771744) is 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2S)-2,3-dihydroxypropyl]benzenesulfonamide.

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

The canonical SMILES for 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2S)-2,3-dihydroxypropyl]benzenesulfonamide is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)NC[C@H](O)CO)cc1.

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

The InChIKey is TWDBETJTXFVUDC-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H29NO7S/c1-18-2-3-19(13-27(32)28(10-11-28)21-6-9-25-26(14-21)36-17-35-25)12-24(18)20-4-7-23(8-5-20)37(33,34)29-15-22(31)16-30/h2-9,12,14,22,29-31H,10-11,13,15-17H2,1H3/t22-/m0/s1.

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

4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2S)-2,3-dihydroxypropyl]benzenesulfonamide has a molecular weight of 523.61 g/mol, XLogP of 2.87, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(2S)-2,3-dihydroxypropyl]benzenesulfonamide is sourced from PubChem (CID 123771744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).