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

C29H29F3N2O8S — CID 59207013

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

1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(1,3-dihydroxy-2-methylpropan-2-yl)sulfamoyl]-3-(trifluoromethoxy)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide (PubChem CID 59207013) has the molecular formula C29H29F3N2O8S and a molecular weight of 622.62 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(1,3-dihydroxy-2-methylpropan-2-yl)sulfamoyl]-3-(trifluoromethoxy)phenyl]-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]-3-(trifluoromethoxy)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide
• PubChem CID: 59207013
• Molecular Formula: C29H29F3N2O8S
• Molecular Weight: 622.62 g/mol
• Exact Mass: 622.16
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(1,3-dihydroxy-2-methylpropan-2-yl)sulfamoyl]-3-(trifluoromethoxy)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide
• SMILES: Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)NC(C)(CO)CO)c(OC(F)(F)F)c1
• InChI: InChI=1S/C29H29F3N2O8S/c1-17-3-6-20(33-26(37)28(9-10-28)19-5-7-22-23(12-19)41-16-40-22)13-21(17)18-4-8-25(24(11-18)42-29(30,31)32)43(38,39)34-27(2,14-35)15-36/h3-8,11-13,34-36H,9-10,14-16H2,1-2H3,(H,33,37)
• InChIKey: GDKHORWOZLUQHD-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 143.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.62
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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]-3-(trifluoromethoxy)phenyl]-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]-3-(trifluoromethoxy)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide (CID 59207013) is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(1,3-dihydroxy-2-methylpropan-2-yl)sulfamoyl]-3-(trifluoromethoxy)phenyl]-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]-3-(trifluoromethoxy)phenyl]-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]-3-(trifluoromethoxy)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)NC(C)(CO)CO)c(OC(F)(F)F)c1.

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

The InChIKey is GDKHORWOZLUQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O8S/c1-17-3-6-20(33-26(37)28(9-10-28)19-5-7-22-23(12-19)41-16-40-22)13-21(17)18-4-8-25(24(11-18)42-29(30,31)32)43(38,39)34-27(2,14-35)15-36/h3-8,11-13,34-36H,9-10,14-16H2,1-2H3,(H,33,37).

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

1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(1,3-dihydroxy-2-methylpropan-2-yl)sulfamoyl]-3-(trifluoromethoxy)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide has a molecular weight of 622.62 g/mol, XLogP of 3.98, 10 rotatable bonds, 4 hydrogen bond donors, and 8 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]-3-(trifluoromethoxy)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59207013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).