2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

C24H23ClN2O5S — CID 125071766

About 2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (PubChem CID 125071766) has the molecular formula C24H23ClN2O5S and a molecular weight of 486.98 g/mol. Its IUPAC name is 2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
• PubChem CID: 125071766
• Molecular Formula: C24H23ClN2O5S
• Molecular Weight: 486.98 g/mol
• Exact Mass: 486.10
• IUPAC Name: 2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
• SMILES: Cc1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C24H23ClN2O5S/c1-17-6-10-19(11-7-17)27(33(29,30)21-12-8-18(25)9-13-21)15-24(28)26-14-20-16-31-22-4-2-3-5-23(22)32-20/h2-13,20H,14-16H2,1H3,(H,26,28)/t20-/m0/s1
• InChIKey: CKBZWTVGGYUCPN-FQEVSTJZSA-N
• XLogP: 3.80
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.98
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (CID 125071766) is 2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.

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

The canonical SMILES for 2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is Cc1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(Cl)cc2)cc1.

What is the InChIKey of 2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?

The InChIKey is CKBZWTVGGYUCPN-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23ClN2O5S/c1-17-6-10-19(11-7-17)27(33(29,30)21-12-8-18(25)9-13-21)15-24(28)26-14-20-16-31-22-4-2-3-5-23(22)32-20/h2-13,20H,14-16H2,1H3,(H,26,28)/t20-/m0/s1.

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

2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide has a molecular weight of 486.98 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is sourced from PubChem (CID 125071766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).