N-(1,3-benzodioxol-5-ylmethyl)-6-[cyclohexyl(methyl)sulfamoyl]-1-ethyl-4-oxoquinoline-3-carboxamide

C27H31N3O6S — CID 20859318

About N-(1,3-benzodioxol-5-ylmethyl)-6-[cyclohexyl(methyl)sulfamoyl]-1-ethyl-4-oxoquinoline-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-6-[cyclohexyl(methyl)sulfamoyl]-1-ethyl-4-oxoquinoline-3-carboxamide (PubChem CID 20859318) has the molecular formula C27H31N3O6S and a molecular weight of 525.63 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-[cyclohexyl(methyl)sulfamoyl]-1-ethyl-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-6-[cyclohexyl(methyl)sulfamoyl]-1-ethyl-4-oxoquinoline-3-carboxamide
• PubChem CID: 20859318
• Molecular Formula: C27H31N3O6S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.19
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-6-[cyclohexyl(methyl)sulfamoyl]-1-ethyl-4-oxoquinoline-3-carboxamide
• SMILES: CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21
• InChI: InChI=1S/C27H31N3O6S/c1-3-30-16-22(27(32)28-15-18-9-12-24-25(13-18)36-17-35-24)26(31)21-14-20(10-11-23(21)30)37(33,34)29(2)19-7-5-4-6-8-19/h9-14,16,19H,3-8,15,17H2,1-2H3,(H,28,32)
• InChIKey: AYQPSPJOPZMVGD-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-[cyclohexyl(methyl)sulfamoyl]-1-ethyl-4-oxoquinoline-3-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-[cyclohexyl(methyl)sulfamoyl]-1-ethyl-4-oxoquinoline-3-carboxamide (CID 20859318) is N-(1,3-benzodioxol-5-ylmethyl)-6-[cyclohexyl(methyl)sulfamoyl]-1-ethyl-4-oxoquinoline-3-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-[cyclohexyl(methyl)sulfamoyl]-1-ethyl-4-oxoquinoline-3-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-[cyclohexyl(methyl)sulfamoyl]-1-ethyl-4-oxoquinoline-3-carboxamide is CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-[cyclohexyl(methyl)sulfamoyl]-1-ethyl-4-oxoquinoline-3-carboxamide?

The InChIKey is AYQPSPJOPZMVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6S/c1-3-30-16-22(27(32)28-15-18-9-12-24-25(13-18)36-17-35-24)26(31)21-14-20(10-11-23(21)30)37(33,34)29(2)19-7-5-4-6-8-19/h9-14,16,19H,3-8,15,17H2,1-2H3,(H,28,32).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-[cyclohexyl(methyl)sulfamoyl]-1-ethyl-4-oxoquinoline-3-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-6-[cyclohexyl(methyl)sulfamoyl]-1-ethyl-4-oxoquinoline-3-carboxamide has a molecular weight of 525.63 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-6-[cyclohexyl(methyl)sulfamoyl]-1-ethyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 20859318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).