2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

C24H23BrN2O5S — CID 125075131

About 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (PubChem CID 125075131) has the molecular formula C24H23BrN2O5S and a molecular weight of 531.43 g/mol. Its IUPAC name is 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
• PubChem CID: 125075131
• Molecular Formula: C24H23BrN2O5S
• Molecular Weight: 531.43 g/mol
• Exact Mass: 530.05
• IUPAC Name: 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2cccc(Br)c2)cc1
• InChI: InChI=1S/C24H23BrN2O5S/c1-17-9-11-21(12-10-17)33(29,30)27(19-6-4-5-18(25)13-19)15-24(28)26-14-20-16-31-22-7-2-3-8-23(22)32-20/h2-13,20H,14-16H2,1H3,(H,26,28)/t20-/m0/s1
• InChIKey: PVCBVBPPOAAGBL-FQEVSTJZSA-N
• XLogP: 3.91
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.43
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?

The IUPAC name of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (CID 125075131) is 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.

What is the SMILES notation for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?

The canonical SMILES for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2cccc(Br)c2)cc1.

What is the InChIKey of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?

The InChIKey is PVCBVBPPOAAGBL-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23BrN2O5S/c1-17-9-11-21(12-10-17)33(29,30)27(19-6-4-5-18(25)13-19)15-24(28)26-14-20-16-31-22-7-2-3-8-23(22)32-20/h2-13,20H,14-16H2,1H3,(H,26,28)/t20-/m0/s1.

What are the key properties of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?

2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide has a molecular weight of 531.43 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is sourced from PubChem (CID 125075131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).