1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide

C29H30N2O6S — CID 59206569

About 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 59206569) has the molecular formula C29H30N2O6S and a molecular weight of 534.63 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide
• PubChem CID: 59206569
• Molecular Formula: C29H30N2O6S
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.18
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide
• SMILES: Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1
• InChI: InChI=1S/C29H30N2O6S/c1-19-4-8-22(31-28(32)29(12-13-29)21-7-11-26-27(15-21)37-18-36-26)16-25(19)20-5-9-24(10-6-20)38(33,34)30-17-23-3-2-14-35-23/h4-11,15-16,23,30H,2-3,12-14,17-18H2,1H3,(H,31,32)/t23-/m1/s1
• InChIKey: SYYKAPGUQNTIDQ-HSZRJFAPSA-N
• XLogP: 4.52
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide (CID 59206569) is 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide.

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

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1.

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

The InChIKey is SYYKAPGUQNTIDQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H30N2O6S/c1-19-4-8-22(31-28(32)29(12-13-29)21-7-11-26-27(15-21)37-18-36-26)16-25(19)20-5-9-24(10-6-20)38(33,34)30-17-23-3-2-14-35-23/h4-11,15-16,23,30H,2-3,12-14,17-18H2,1H3,(H,31,32)/t23-/m1/s1.

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

1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 534.63 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59206569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).