1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide

C27H28N2O6S — CID 59206514

About 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide (PubChem CID 59206514) has the molecular formula C27H28N2O6S and a molecular weight of 508.60 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide
• PubChem CID: 59206514
• Molecular Formula: C27H28N2O6S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.17
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide
• SMILES: Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)N[C@H](C)CO)cc1
• InChI: InChI=1S/C27H28N2O6S/c1-17-3-7-21(14-23(17)19-4-8-22(9-5-19)36(32,33)29-18(2)15-30)28-26(31)27(11-12-27)20-6-10-24-25(13-20)35-16-34-24/h3-10,13-14,18,29-30H,11-12,15-16H2,1-2H3,(H,28,31)/t18-/m1/s1
• InChIKey: IMCFKXCUAKOITM-GOSISDBHSA-N
• XLogP: 3.72
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide (CID 59206514) is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide.

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

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

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

The InChIKey is IMCFKXCUAKOITM-GOSISDBHSA-N. The full InChI is InChI=1S/C27H28N2O6S/c1-17-3-7-21(14-23(17)19-4-8-22(9-5-19)36(32,33)29-18(2)15-30)28-26(31)27(11-12-27)20-6-10-24-25(13-20)35-16-34-24/h3-10,13-14,18,29-30H,11-12,15-16H2,1-2H3,(H,28,31)/t18-/m1/s1.

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

1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide has a molecular weight of 508.60 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59206514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).