1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(1,3-dihydroxy-2-methylpropan-2-yl)sulfamoyl]-2-methylphenyl]-4-methylphenyl]cyclopropane-1-carboxamide

C29H32N2O7S — CID 59205960

About 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(1,3-dihydroxy-2-methylpropan-2-yl)sulfamoyl]-2-methylphenyl]-4-methylphenyl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(1,3-dihydroxy-2-methylpropan-2-yl)sulfamoyl]-2-methylphenyl]-4-methylphenyl]cyclopropane-1-carboxamide (PubChem CID 59205960) has the molecular formula C29H32N2O7S and a molecular weight of 552.65 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(1,3-dihydroxy-2-methylpropan-2-yl)sulfamoyl]-2-methylphenyl]-4-methylphenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(1,3-dihydroxy-2-methylpropan-2-yl)sulfamoyl]-2-methylphenyl]-4-methylphenyl]cyclopropane-1-carboxamide
• PubChem CID: 59205960
• Molecular Formula: C29H32N2O7S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.19
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(1,3-dihydroxy-2-methylpropan-2-yl)sulfamoyl]-2-methylphenyl]-4-methylphenyl]cyclopropane-1-carboxamide
• SMILES: Cc1cc(S(=O)(=O)NC(C)(CO)CO)ccc1-c1cc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)ccc1C
• InChI: InChI=1S/C29H32N2O7S/c1-18-4-6-21(30-27(34)29(10-11-29)20-5-9-25-26(13-20)38-17-37-25)14-24(18)23-8-7-22(12-19(23)2)39(35,36)31-28(3,15-32)16-33/h4-9,12-14,31-33H,10-11,15-17H2,1-3H3,(H,30,34)
• InChIKey: KTQQPHRUDXOJJA-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 134.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	3.39
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-dihydroxy-2-methylpropan-2-yl)sulfamoyl]-2-methylphenyl]-4-methylphenyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(1,3-dihydroxy-2-methylpropan-2-yl)sulfamoyl]-2-methylphenyl]-4-methylphenyl]cyclopropane-1-carboxamide (CID 59205960) is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(1,3-dihydroxy-2-methylpropan-2-yl)sulfamoyl]-2-methylphenyl]-4-methylphenyl]cyclopropane-1-carboxamide.

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

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(1,3-dihydroxy-2-methylpropan-2-yl)sulfamoyl]-2-methylphenyl]-4-methylphenyl]cyclopropane-1-carboxamide is Cc1cc(S(=O)(=O)NC(C)(CO)CO)ccc1-c1cc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)ccc1C.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(1,3-dihydroxy-2-methylpropan-2-yl)sulfamoyl]-2-methylphenyl]-4-methylphenyl]cyclopropane-1-carboxamide?

The InChIKey is KTQQPHRUDXOJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O7S/c1-18-4-6-21(30-27(34)29(10-11-29)20-5-9-25-26(13-20)38-17-37-25)14-24(18)23-8-7-22(12-19(23)2)39(35,36)31-28(3,15-32)16-33/h4-9,12-14,31-33H,10-11,15-17H2,1-3H3,(H,30,34).

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

1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(1,3-dihydroxy-2-methylpropan-2-yl)sulfamoyl]-2-methylphenyl]-4-methylphenyl]cyclopropane-1-carboxamide has a molecular weight of 552.65 g/mol, XLogP of 3.39, 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-dihydroxy-2-methylpropan-2-yl)sulfamoyl]-2-methylphenyl]-4-methylphenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59205960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).