2-[6-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(hydroxymethyl)phenyl]-6-methyl-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide

C101H97N9O18S2 — CID 161325603

About 2-[6-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(hydroxymethyl)phenyl]-6-methyl-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide

2-[6-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(hydroxymethyl)phenyl]-6-methyl-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 161325603) has the molecular formula C101H97N9O18S2 and a molecular weight of 1789.07 g/mol. Its IUPAC name is 2-[6-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(hydroxymethyl)phenyl]-6-methyl-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2-[6-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(hydroxymethyl)phenyl]-6-methyl-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
• PubChem CID: 161325603
• Molecular Formula: C101H97N9O18S2
• Molecular Weight: 1789.07 g/mol
• Exact Mass: 1787.64
• IUPAC Name: 2-[6-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(hydroxymethyl)phenyl]-6-methyl-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
• SMILES: CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3cccc(CC(=O)C4(c5ccc6c(c5)OCO6)CC4)n3)cc2)CC1.CNS(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc(OC)cc4)CC3)n2)cc1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccc(CO)cc1.Cc1nc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)ccc1-c1ccccc1CO
• InChI: InChI=1S/C29H29N3O6S.C25H23NO4.C24H22N2O4.C23H23N3O4S/c1-20(33)31-13-15-32(16-14-31)39(35,36)24-8-5-21(6-9-24)25-4-2-3-23(30-25)18-28(34)29(11-12-29)22-7-10-26-27(17-22)38-19-37-26;1-16-20(21-5-3-2-4-17(21)14-27)8-7-19(26-16)13-24(28)25(10-11-25)18-6-9-22-23(12-18)30-15-29-22;1-15-2-9-21(25-22(15)17-5-3-16(13-27)4-6-17)26-23(28)24(10-11-24)18-7-8-19-20(12-18)30-14-29-19;1-24-31(28,29)19-12-6-16(7-13-19)20-4-3-5-21(25-20)26-22(27)23(14-15-23)17-8-10-18(30-2)11-9-17/h2-10,17H,11-16,18-19H2,1H3;2-9,12,27H,10-11,13-15H2,1H3;2-9,12,27H,10-11,13-14H2,1H3,(H,25,26,28);3-13,24H,14-15H2,1-2H3,(H,25,26,27)
• InChIKey: VKSMIROFJNJWMJ-UHFFFAOYSA-N
• XLogP: 14.58
• TPSA: 352.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1789.07
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(hydroxymethyl)phenyl]-6-methyl-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The IUPAC name of 2-[6-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(hydroxymethyl)phenyl]-6-methyl-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (CID 161325603) is 2-[6-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(hydroxymethyl)phenyl]-6-methyl-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 2-[6-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(hydroxymethyl)phenyl]-6-methyl-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The canonical SMILES for 2-[6-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(hydroxymethyl)phenyl]-6-methyl-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3cccc(CC(=O)C4(c5ccc6c(c5)OCO6)CC4)n3)cc2)CC1.CNS(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc(OC)cc4)CC3)n2)cc1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccc(CO)cc1.Cc1nc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)ccc1-c1ccccc1CO.

What is the InChIKey of 2-[6-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(hydroxymethyl)phenyl]-6-methyl-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The InChIKey is VKSMIROFJNJWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6S.C25H23NO4.C24H22N2O4.C23H23N3O4S/c1-20(33)31-13-15-32(16-14-31)39(35,36)24-8-5-21(6-9-24)25-4-2-3-23(30-25)18-28(34)29(11-12-29)22-7-10-26-27(17-22)38-19-37-26;1-16-20(21-5-3-2-4-17(21)14-27)8-7-19(26-16)13-24(28)25(10-11-25)18-6-9-22-23(12-18)30-15-29-22;1-15-2-9-21(25-22(15)17-5-3-16(13-27)4-6-17)26-23(28)24(10-11-24)18-7-8-19-20(12-18)30-14-29-19;1-24-31(28,29)19-12-6-16(7-13-19)20-4-3-5-21(25-20)26-22(27)23(14-15-23)17-8-10-18(30-2)11-9-17/h2-10,17H,11-16,18-19H2,1H3;2-9,12,27H,10-11,13-15H2,1H3;2-9,12,27H,10-11,13-14H2,1H3,(H,25,26,28);3-13,24H,14-15H2,1-2H3,(H,25,26,27).

What are the key properties of 2-[6-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(hydroxymethyl)phenyl]-6-methyl-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

2-[6-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(hydroxymethyl)phenyl]-6-methyl-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 1789.07 g/mol, XLogP of 14.58, 25 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[2-(hydroxymethyl)phenyl]-6-methyl-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 161325603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).