1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-butyl-N-methylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen

C107H113N7O19S3 — CID 157406805

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-butyl-N-methylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-butyl-N-methylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen (PubChem CID 157406805) has the molecular formula C107H113N7O19S3 and a molecular weight of 1897.31 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-butyl-N-methylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-butyl-N-methylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen
• PubChem CID: 157406805
• Molecular Formula: C107H113N7O19S3
• Molecular Weight: 1897.31 g/mol
• Exact Mass: 1895.73
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-butyl-N-methylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen
• SMILES: CC(C)NS(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.CCCCN(C)S(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.CC[C@H](CO)NS(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.Cc1ccc(-c2cnc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(C)c2C)cc1.[H][H].[H][H]
• InChI: InChI=1S/C28H30N2O5S.C27H28N2O6S.C26H26N2O5S.C26H25NO3.2H2/c1-3-4-16-30(2)36(32,33)23-11-8-20(9-12-23)24-7-5-6-22(29-24)18-27(31)28(14-15-28)21-10-13-25-26(17-21)35-19-34-25;1-2-20(16-30)29-36(32,33)22-9-6-18(7-10-22)23-5-3-4-21(28-23)15-26(31)27(12-13-27)19-8-11-24-25(14-19)35-17-34-24;1-17(2)28-34(30,31)21-9-6-18(7-10-21)22-5-3-4-20(27-22)15-25(29)26(12-13-26)19-8-11-23-24(14-19)33-16-32-23;1-16-4-6-19(7-5-16)21-14-27-22(18(3)17(21)2)13-25(28)26(10-11-26)20-8-9-23-24(12-20)30-15-29-23;;/h5-13,17H,3-4,14-16,18-19H2,1-2H3;3-11,14,20,29-30H,2,12-13,15-17H2,1H3;3-11,14,17,28H,12-13,15-16H2,1-2H3;4-9,12,14H,10-11,13,15H2,1-3H3;2*1H/t;20-;;;;/m.1..../s1
• InChIKey: BNUSXFIVQKUNSN-BGXLXHMXSA-N
• XLogP: 17.86
• TPSA: 343.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 33
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1897.31
LogP ≤ 5	17.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-butyl-N-methylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-butyl-N-methylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen (CID 157406805) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-butyl-N-methylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-butyl-N-methylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-butyl-N-methylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen is CC(C)NS(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.CCCCN(C)S(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.CC[C@H](CO)NS(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.Cc1ccc(-c2cnc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(C)c2C)cc1.[H][H].[H][H].

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-butyl-N-methylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen?

The InChIKey is BNUSXFIVQKUNSN-BGXLXHMXSA-N. The full InChI is InChI=1S/C28H30N2O5S.C27H28N2O6S.C26H26N2O5S.C26H25NO3.2H2/c1-3-4-16-30(2)36(32,33)23-11-8-20(9-12-23)24-7-5-6-22(29-24)18-27(31)28(14-15-28)21-10-13-25-26(17-21)35-19-34-25;1-2-20(16-30)29-36(32,33)22-9-6-18(7-10-22)23-5-3-4-21(28-23)15-26(31)27(12-13-27)19-8-11-24-25(14-19)35-17-34-24;1-17(2)28-34(30,31)21-9-6-18(7-10-21)22-5-3-4-20(27-22)15-25(29)26(12-13-26)19-8-11-23-24(14-19)33-16-32-23;1-16-4-6-19(7-5-16)21-14-27-22(18(3)17(21)2)13-25(28)26(10-11-26)20-8-9-23-24(12-20)30-15-29-23;;/h5-13,17H,3-4,14-16,18-19H2,1-2H3;3-11,14,20,29-30H,2,12-13,15-17H2,1H3;3-11,14,17,28H,12-13,15-16H2,1-2H3;4-9,12,14H,10-11,13,15H2,1-3H3;2*1H/t;20-;;;;/m.1..../s1.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-butyl-N-methylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-butyl-N-methylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen has a molecular weight of 1897.31 g/mol, XLogP of 17.86, 33 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-butyl-N-methylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 157406805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).