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

C29H34N4O6S — CID 159806285

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

1-(1,3-benzodioxol-5-yl)-N-[6-[4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 159806285) has the molecular formula C29H34N4O6S and a molecular weight of 566.68 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
• PubChem CID: 159806285
• Molecular Formula: C29H34N4O6S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.22
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
• SMILES: COCCN1CCN(S(=O)(=O)c2ccc(-c3cccc(NC(=O)C4(c5ccc6c(c5)OCO6)CC4)n3)cc2)CC1.[H][H]
• InChI: InChI=1S/C29H32N4O6S.H2/c1-37-18-17-32-13-15-33(16-14-32)40(35,36)23-8-5-21(6-9-23)24-3-2-4-27(30-24)31-28(34)29(11-12-29)22-7-10-25-26(19-22)39-20-38-25;/h2-10,19H,11-18,20H2,1H3,(H,30,31,34);1H
• InChIKey: NKKYVFSJGPQPRX-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 110.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen (CID 159806285) is 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[4-(2-methoxyethyl)piperazin-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-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen is COCCN1CCN(S(=O)(=O)c2ccc(-c3cccc(NC(=O)C4(c5ccc6c(c5)OCO6)CC4)n3)cc2)CC1.[H][H].

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

The InChIKey is NKKYVFSJGPQPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O6S.H2/c1-37-18-17-32-13-15-33(16-14-32)40(35,36)23-8-5-21(6-9-23)24-3-2-4-27(30-24)31-28(34)29(11-12-29)22-7-10-25-26(19-22)39-20-38-25;/h2-10,19H,11-18,20H2,1H3,(H,30,31,34);1H.

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

1-(1,3-benzodioxol-5-yl)-N-[6-[4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 566.68 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[6-[4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 159806285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).