1-(1,3-benzodioxol-5-yl)-N-[3-[4-(1,3-dihydroxypropan-2-ylsulfamoyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide

C27H28N2O7S — CID 59206259

About 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(1,3-dihydroxypropan-2-ylsulfamoyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[3-[4-(1,3-dihydroxypropan-2-ylsulfamoyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide (PubChem CID 59206259) has the molecular formula C27H28N2O7S and a molecular weight of 524.60 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(1,3-dihydroxypropan-2-ylsulfamoyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(1,3-dihydroxypropan-2-ylsulfamoyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide
• PubChem CID: 59206259
• Molecular Formula: C27H28N2O7S
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.16
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(1,3-dihydroxypropan-2-ylsulfamoyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide
• SMILES: Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)NC(CO)CO)cc1
• InChI: InChI=1S/C27H28N2O7S/c1-17-2-6-20(28-26(32)27(10-11-27)19-5-9-24-25(12-19)36-16-35-24)13-23(17)18-3-7-22(8-4-18)37(33,34)29-21(14-30)15-31/h2-9,12-13,21,29-31H,10-11,14-16H2,1H3,(H,28,32)
• InChIKey: QTTLIHUZPKRISO-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 134.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(1,3-dihydroxypropan-2-ylsulfamoyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(1,3-dihydroxypropan-2-ylsulfamoyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide (CID 59206259) is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(1,3-dihydroxypropan-2-ylsulfamoyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(1,3-dihydroxypropan-2-ylsulfamoyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(1,3-dihydroxypropan-2-ylsulfamoyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)NC(CO)CO)cc1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(1,3-dihydroxypropan-2-ylsulfamoyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide?

The InChIKey is QTTLIHUZPKRISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O7S/c1-17-2-6-20(28-26(32)27(10-11-27)19-5-9-24-25(12-19)36-16-35-24)13-23(17)18-3-7-22(8-4-18)37(33,34)29-21(14-30)15-31/h2-9,12-13,21,29-31H,10-11,14-16H2,1H3,(H,28,32).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(1,3-dihydroxypropan-2-ylsulfamoyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide?

1-(1,3-benzodioxol-5-yl)-N-[3-[4-(1,3-dihydroxypropan-2-ylsulfamoyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide has a molecular weight of 524.60 g/mol, XLogP of 2.69, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(1,3-dihydroxypropan-2-ylsulfamoyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59206259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).