1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3-hydroxypiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4,5-dimethyl-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(furan-2-ylmethyl)benzenesulfonamide;N-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide;molecular hydrogen

C108H104F2N8O22S4 — CID 161206085

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3-hydroxypiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4,5-dimethyl-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(furan-2-ylmethyl)benzenesulfonamide;N-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide;molecular hydrogen

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3-hydroxypiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4,5-dimethyl-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(furan-2-ylmethyl)benzenesulfonamide;N-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide;molecular hydrogen (PubChem CID 161206085) has the molecular formula C108H104F2N8O22S4 and a molecular weight of 2032.32 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3-hydroxypiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4,5-dimethyl-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(furan-2-ylmethyl)benzenesulfonamide;N-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3-hydroxypiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4,5-dimethyl-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(furan-2-ylmethyl)benzenesulfonamide;N-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide;molecular hydrogen
• PubChem CID: 161206085
• Molecular Formula: C108H104F2N8O22S4
• Molecular Weight: 2032.32 g/mol
• Exact Mass: 2030.61
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3-hydroxypiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4,5-dimethyl-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(furan-2-ylmethyl)benzenesulfonamide;N-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide;molecular hydrogen
• SMILES: CS(=O)(=O)NCc1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)cc1.Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)cnc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)c1C.O=C(Cc1cccc(-c2ccc(S(=O)(=O)N3CCCC(O)C3)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1.O=C(Cc1cccc(-c2ccc(S(=O)(=O)NCc3ccco3)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1.[H][H]
• InChI: InChI=1S/C28H28N2O6S.C28H24N2O6S.C27H28N2O5S.C25H22F2N2O5S.H2/c31-22-4-2-14-30(17-22)37(33,34)23-9-6-19(7-10-23)24-5-1-3-21(29-24)16-27(32)28(12-13-28)20-8-11-25-26(15-20)36-18-35-25;31-27(28(12-13-28)20-8-11-25-26(15-20)36-18-35-25)16-21-3-1-5-24(30-21)19-6-9-23(10-7-19)37(32,33)29-17-22-4-2-14-34-22;1-17-18(2)23(28-15-22(17)19-6-5-7-21(12-19)35(31,32)29(3)4)14-26(30)27(10-11-27)20-8-9-24-25(13-20)34-16-33-24;1-35(31,32)28-15-16-5-7-17(8-6-16)20-4-2-3-19(29-20)14-23(30)24(11-12-24)18-9-10-21-22(13-18)34-25(26,27)33-21;/h1,3,5-11,15,22,31H,2,4,12-14,16-18H2;1-11,14-15,29H,12-13,16-18H2;5-9,12-13,15H,10-11,14,16H2,1-4H3;2-10,13,28H,11-12,14-15H2,1H3;1H
• InChIKey: UVPOYYITPWOFRR-UHFFFAOYSA-N
• XLogP: 16.25
• TPSA: 394.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 31
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2032.32
LogP ≤ 5	16.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3-hydroxypiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4,5-dimethyl-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(furan-2-ylmethyl)benzenesulfonamide;N-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide;molecular hydrogen?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3-hydroxypiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4,5-dimethyl-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(furan-2-ylmethyl)benzenesulfonamide;N-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide;molecular hydrogen (CID 161206085) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3-hydroxypiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4,5-dimethyl-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(furan-2-ylmethyl)benzenesulfonamide;N-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide;molecular hydrogen.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3-hydroxypiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4,5-dimethyl-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(furan-2-ylmethyl)benzenesulfonamide;N-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide;molecular hydrogen?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3-hydroxypiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4,5-dimethyl-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(furan-2-ylmethyl)benzenesulfonamide;N-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide;molecular hydrogen is CS(=O)(=O)NCc1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)cc1.Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)cnc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)c1C.O=C(Cc1cccc(-c2ccc(S(=O)(=O)N3CCCC(O)C3)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1.O=C(Cc1cccc(-c2ccc(S(=O)(=O)NCc3ccco3)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1.[H][H].

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3-hydroxypiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4,5-dimethyl-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(furan-2-ylmethyl)benzenesulfonamide;N-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide;molecular hydrogen?

The InChIKey is UVPOYYITPWOFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6S.C28H24N2O6S.C27H28N2O5S.C25H22F2N2O5S.H2/c31-22-4-2-14-30(17-22)37(33,34)23-9-6-19(7-10-23)24-5-1-3-21(29-24)16-27(32)28(12-13-28)20-8-11-25-26(15-20)36-18-35-25;31-27(28(12-13-28)20-8-11-25-26(15-20)36-18-35-25)16-21-3-1-5-24(30-21)19-6-9-23(10-7-19)37(32,33)29-17-22-4-2-14-34-22;1-17-18(2)23(28-15-22(17)19-6-5-7-21(12-19)35(31,32)29(3)4)14-26(30)27(10-11-27)20-8-9-24-25(13-20)34-16-33-24;1-35(31,32)28-15-16-5-7-17(8-6-16)20-4-2-3-19(29-20)14-23(30)24(11-12-24)18-9-10-21-22(13-18)34-25(26,27)33-21;/h1,3,5-11,15,22,31H,2,4,12-14,16-18H2;1-11,14-15,29H,12-13,16-18H2;5-9,12-13,15H,10-11,14,16H2,1-4H3;2-10,13,28H,11-12,14-15H2,1H3;1H.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3-hydroxypiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4,5-dimethyl-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(furan-2-ylmethyl)benzenesulfonamide;N-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide;molecular hydrogen?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3-hydroxypiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4,5-dimethyl-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(furan-2-ylmethyl)benzenesulfonamide;N-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide;molecular hydrogen has a molecular weight of 2032.32 g/mol, XLogP of 16.25, 31 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3-hydroxypiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4,5-dimethyl-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(furan-2-ylmethyl)benzenesulfonamide;N-[[4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]methanesulfonamide;molecular hydrogen is sourced from PubChem (CID 161206085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).