2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

C26H27ClN2O5S — CID 125063236

About 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide (PubChem CID 125063236) has the molecular formula C26H27ClN2O5S and a molecular weight of 515.03 g/mol. Its IUPAC name is 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
• PubChem CID: 125063236
• Molecular Formula: C26H27ClN2O5S
• Molecular Weight: 515.03 g/mol
• Exact Mass: 514.13
• IUPAC Name: 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c2cccc(Cl)c2C)cc1
• InChI: InChI=1S/C26H27ClN2O5S/c1-17-7-10-21(11-8-17)35(31,32)29(23-6-4-5-22(27)18(23)2)16-26(30)28-19(3)20-9-12-24-25(15-20)34-14-13-33-24/h4-12,15,19H,13-14,16H2,1-3H3,(H,28,30)/t19-/m1/s1
• InChIKey: JMZLAAGMENKZIB-LJQANCHMSA-N
• XLogP: 4.80
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.03
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?

The IUPAC name of 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide (CID 125063236) is 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide.

What is the SMILES notation for 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?

The canonical SMILES for 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c2cccc(Cl)c2C)cc1.

What is the InChIKey of 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?

The InChIKey is JMZLAAGMENKZIB-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27ClN2O5S/c1-17-7-10-21(11-8-17)35(31,32)29(23-6-4-5-22(27)18(23)2)16-26(30)28-19(3)20-9-12-24-25(15-20)34-14-13-33-24/h4-12,15,19H,13-14,16H2,1-3H3,(H,28,30)/t19-/m1/s1.

What are the key properties of 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?

2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide has a molecular weight of 515.03 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide is sourced from PubChem (CID 125063236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).