1-(1,3-benzodioxol-5-yl)-N-[3-[4-[ethyl(2-hydroxyethyl)sulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen

C27H30N2O6S — CID 159954531

About 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[ethyl(2-hydroxyethyl)sulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen

1-(1,3-benzodioxol-5-yl)-N-[3-[4-[ethyl(2-hydroxyethyl)sulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 159954531) has the molecular formula C27H30N2O6S and a molecular weight of 510.61 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[ethyl(2-hydroxyethyl)sulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[ethyl(2-hydroxyethyl)sulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
• PubChem CID: 159954531
• Molecular Formula: C27H30N2O6S
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.18
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[ethyl(2-hydroxyethyl)sulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
• SMILES: CCN(CCO)S(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2)cc1.[H][H]
• InChI: InChI=1S/C27H28N2O6S.H2/c1-2-29(14-15-30)36(32,33)23-9-6-19(7-10-23)20-4-3-5-22(16-20)28-26(31)27(12-13-27)21-8-11-24-25(17-21)35-18-34-24;/h3-11,16-17,30H,2,12-15,18H2,1H3,(H,28,31);1H
• InChIKey: OCNUCVHOFDBGLA-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	4.00
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-[3-[4-[ethyl(2-hydroxyethyl)sulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[ethyl(2-hydroxyethyl)sulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen (CID 159954531) is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[ethyl(2-hydroxyethyl)sulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[ethyl(2-hydroxyethyl)sulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[ethyl(2-hydroxyethyl)sulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen is CCN(CCO)S(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2)cc1.[H][H].

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[ethyl(2-hydroxyethyl)sulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen?

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

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[ethyl(2-hydroxyethyl)sulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen?

1-(1,3-benzodioxol-5-yl)-N-[3-[4-[ethyl(2-hydroxyethyl)sulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 510.61 g/mol, XLogP of 4.00, 9 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-[3-[4-[ethyl(2-hydroxyethyl)sulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 159954531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).