1-(1,3-benzodioxol-5-yl)-N-[6-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen

C28H33N3O6S — CID 161128644

About 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen

1-(1,3-benzodioxol-5-yl)-N-[6-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 161128644) has the molecular formula C28H33N3O6S and a molecular weight of 539.65 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
• PubChem CID: 161128644
• Molecular Formula: C28H33N3O6S
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.21
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
• SMILES: O=C(Nc1cccc(-c2ccc(S(=O)(=O)N3CCCCC3CO)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1.[H][H].[H][H]
• InChI: InChI=1S/C28H29N3O6S.2H2/c32-17-21-4-1-2-15-31(21)38(34,35)22-10-7-19(8-11-22)23-5-3-6-26(29-23)30-27(33)28(13-14-28)20-9-12-24-25(16-20)37-18-36-24;;/h3,5-12,16,21,32H,1-2,4,13-15,17-18H2,(H,29,30,33);2*1H
• InChIKey: ULWSTEYDNDWAME-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen (CID 161128644) is 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen is O=C(Nc1cccc(-c2ccc(S(=O)(=O)N3CCCCC3CO)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1.[H][H].[H][H].

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen?

The InChIKey is ULWSTEYDNDWAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O6S.2H2/c32-17-21-4-1-2-15-31(21)38(34,35)22-10-7-19(8-11-22)23-5-3-6-26(29-23)30-27(33)28(13-14-28)20-9-12-24-25(16-20)37-18-36-24;;/h3,5-12,16,21,32H,1-2,4,13-15,17-18H2,(H,29,30,33);2*1H.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen?

1-(1,3-benzodioxol-5-yl)-N-[6-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 539.65 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 161128644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).