methyl 3-[1,3-benzodioxol-5-ylmethyl-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate

C28H26N2O7S — CID 1162317

About methyl 3-[1,3-benzodioxol-5-ylmethyl-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate

methyl 3-[1,3-benzodioxol-5-ylmethyl-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate (PubChem CID 1162317) has the molecular formula C28H26N2O7S and a molecular weight of 534.59 g/mol. Its IUPAC name is methyl 3-[1,3-benzodioxol-5-ylmethyl-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[1,3-benzodioxol-5-ylmethyl-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate
• PubChem CID: 1162317
• Molecular Formula: C28H26N2O7S
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.15
• IUPAC Name: methyl 3-[1,3-benzodioxol-5-ylmethyl-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate
• SMILES: COC(=O)c1cccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1
• InChI: InChI=1S/C28H26N2O7S/c1-17-9-21-12-22(27(31)29-24(21)10-18(17)2)15-30(14-19-7-8-25-26(11-19)37-16-36-25)38(33,34)23-6-4-5-20(13-23)28(32)35-3/h4-13H,14-16H2,1-3H3,(H,29,31)
• InChIKey: ZFXFDEGRMPNEAW-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 115.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1,3-benzodioxol-5-ylmethyl-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate?

The IUPAC name of methyl 3-[1,3-benzodioxol-5-ylmethyl-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate (CID 1162317) is methyl 3-[1,3-benzodioxol-5-ylmethyl-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate.

What is the SMILES notation for methyl 3-[1,3-benzodioxol-5-ylmethyl-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate?

The canonical SMILES for methyl 3-[1,3-benzodioxol-5-ylmethyl-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1.

What is the InChIKey of methyl 3-[1,3-benzodioxol-5-ylmethyl-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate?

The InChIKey is ZFXFDEGRMPNEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O7S/c1-17-9-21-12-22(27(31)29-24(21)10-18(17)2)15-30(14-19-7-8-25-26(11-19)37-16-36-25)38(33,34)23-6-4-5-20(13-23)28(32)35-3/h4-13H,14-16H2,1-3H3,(H,29,31).

What are the key properties of methyl 3-[1,3-benzodioxol-5-ylmethyl-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate?

methyl 3-[1,3-benzodioxol-5-ylmethyl-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate has a molecular weight of 534.59 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[1,3-benzodioxol-5-ylmethyl-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoate is sourced from PubChem (CID 1162317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).