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

C27H34N2O7S — CID 159958908

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

1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2S)-2,3-dihydroxypropyl]sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 159958908) has the molecular formula C27H34N2O7S and a molecular weight of 530.64 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2S)-2,3-dihydroxypropyl]sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2S)-2,3-dihydroxypropyl]sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
• PubChem CID: 159958908
• Molecular Formula: C27H34N2O7S
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.21
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2S)-2,3-dihydroxypropyl]sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
• SMILES: Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)NC[C@H](O)CO)cc1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C27H28N2O7S.3H2/c1-17-2-6-20(29-26(32)27(10-11-27)19-5-9-24-25(12-19)36-16-35-24)13-23(17)18-3-7-22(8-4-18)37(33,34)28-14-21(31)15-30;;;/h2-9,12-13,21,28,30-31H,10-11,14-16H2,1H3,(H,29,32);3*1H/t21-;;;/m0.../s1
• InChIKey: ODBKKYMFQHVFLZ-YDULTXHLSA-N
• XLogP: 3.43
• TPSA: 134.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	3.43
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-[[(2S)-2,3-dihydroxypropyl]sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2S)-2,3-dihydroxypropyl]sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen (CID 159958908) is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2S)-2,3-dihydroxypropyl]sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen.

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

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

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

The InChIKey is ODBKKYMFQHVFLZ-YDULTXHLSA-N. The full InChI is InChI=1S/C27H28N2O7S.3H2/c1-17-2-6-20(29-26(32)27(10-11-27)19-5-9-24-25(12-19)36-16-35-24)13-23(17)18-3-7-22(8-4-18)37(33,34)28-14-21(31)15-30;;;/h2-9,12-13,21,28,30-31H,10-11,14-16H2,1H3,(H,29,32);3*1H/t21-;;;/m0.../s1.

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

1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2S)-2,3-dihydroxypropyl]sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 530.64 g/mol, XLogP of 3.43, 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-[[(2S)-2,3-dihydroxypropyl]sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 159958908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).