5-[benzyl(methyl)sulfamoyl]-2-chloro-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide

C28H31ClN2O5S — CID 98383347

About 5-[benzyl(methyl)sulfamoyl]-2-chloro-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide

5-[benzyl(methyl)sulfamoyl]-2-chloro-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide (PubChem CID 98383347) has the molecular formula C28H31ClN2O5S and a molecular weight of 543.09 g/mol. Its IUPAC name is 5-[benzyl(methyl)sulfamoyl]-2-chloro-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: 5-[benzyl(methyl)sulfamoyl]-2-chloro-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
• PubChem CID: 98383347
• Molecular Formula: C28H31ClN2O5S
• Molecular Weight: 543.09 g/mol
• Exact Mass: 542.16
• IUPAC Name: 5-[benzyl(methyl)sulfamoyl]-2-chloro-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
• SMILES: CC(C)[C@H](NC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C28H31ClN2O5S/c1-19(2)27(21-10-13-25-26(16-21)36-15-7-14-35-25)30-28(32)23-17-22(11-12-24(23)29)37(33,34)31(3)18-20-8-5-4-6-9-20/h4-6,8-13,16-17,19,27H,7,14-15,18H2,1-3H3,(H,30,32)/t27-/m0/s1
• InChIKey: USIFGQUKXSCVNJ-MHZLTWQESA-N
• XLogP: 5.45
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.09
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(methyl)sulfamoyl]-2-chloro-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide?

The IUPAC name of 5-[benzyl(methyl)sulfamoyl]-2-chloro-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide (CID 98383347) is 5-[benzyl(methyl)sulfamoyl]-2-chloro-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide.

What is the SMILES notation for 5-[benzyl(methyl)sulfamoyl]-2-chloro-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide?

The canonical SMILES for 5-[benzyl(methyl)sulfamoyl]-2-chloro-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide is CC(C)[C@H](NC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl)c1ccc2c(c1)OCCCO2.

What is the InChIKey of 5-[benzyl(methyl)sulfamoyl]-2-chloro-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide?

The InChIKey is USIFGQUKXSCVNJ-MHZLTWQESA-N. The full InChI is InChI=1S/C28H31ClN2O5S/c1-19(2)27(21-10-13-25-26(16-21)36-15-7-14-35-25)30-28(32)23-17-22(11-12-24(23)29)37(33,34)31(3)18-20-8-5-4-6-9-20/h4-6,8-13,16-17,19,27H,7,14-15,18H2,1-3H3,(H,30,32)/t27-/m0/s1.

What are the key properties of 5-[benzyl(methyl)sulfamoyl]-2-chloro-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide?

5-[benzyl(methyl)sulfamoyl]-2-chloro-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide has a molecular weight of 543.09 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[benzyl(methyl)sulfamoyl]-2-chloro-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide is sourced from PubChem (CID 98383347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).