4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide

C30H27ClN2O5S — CID 125071730

About 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide

4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide (PubChem CID 125071730) has the molecular formula C30H27ClN2O5S and a molecular weight of 563.08 g/mol. Its IUPAC name is 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
• PubChem CID: 125071730
• Molecular Formula: C30H27ClN2O5S
• Molecular Weight: 563.08 g/mol
• Exact Mass: 562.13
• IUPAC Name: 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
• SMILES: Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C30H27ClN2O5S/c1-21-11-16-24(31)17-27(21)33(39(35,36)26-7-3-2-4-8-26)19-22-12-14-23(15-13-22)30(34)32-18-25-20-37-28-9-5-6-10-29(28)38-25/h2-17,25H,18-20H2,1H3,(H,32,34)/t25-/m0/s1
• InChIKey: BTPYSLYXFGTUSU-VWLOTQADSA-N
• XLogP: 5.61
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.08
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide?

The IUPAC name of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide (CID 125071730) is 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide.

What is the SMILES notation for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide?

The canonical SMILES for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide is Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide?

The InChIKey is BTPYSLYXFGTUSU-VWLOTQADSA-N. The full InChI is InChI=1S/C30H27ClN2O5S/c1-21-11-16-24(31)17-27(21)33(39(35,36)26-7-3-2-4-8-26)19-22-12-14-23(15-13-22)30(34)32-18-25-20-37-28-9-5-6-10-29(28)38-25/h2-17,25H,18-20H2,1H3,(H,32,34)/t25-/m0/s1.

What are the key properties of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide?

4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide has a molecular weight of 563.08 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide is sourced from PubChem (CID 125071730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).