1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-chlorophenyl)-6-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(methylaminosulfanyl)phenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-cyclohexylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide;molecular hydrogen;dihydrate

C105H112ClN7O19S3 — CID 158049879

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-chlorophenyl)-6-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(methylaminosulfanyl)phenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-cyclohexylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide;molecular hydrogen;dihydrate

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-chlorophenyl)-6-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(methylaminosulfanyl)phenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-cyclohexylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide;molecular hydrogen;dihydrate (PubChem CID 158049879) has the molecular formula C105H112ClN7O19S3 and a molecular weight of 1907.73 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-chlorophenyl)-6-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(methylaminosulfanyl)phenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-cyclohexylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide;molecular hydrogen;dihydrate.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-chlorophenyl)-6-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(methylaminosulfanyl)phenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-cyclohexylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide;molecular hydrogen;dihydrate
• PubChem CID: 158049879
• Molecular Formula: C105H112ClN7O19S3
• Molecular Weight: 1907.73 g/mol
• Exact Mass: 1905.69
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-chlorophenyl)-6-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(methylaminosulfanyl)phenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-cyclohexylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide;molecular hydrogen;dihydrate
• SMILES: CC(C)[C@H](CO)NS(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.CNSc1ccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)cc1.Cc1nc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)ccc1-c1ccc(Cl)cc1.O.O.O=C(Cc1cccc(-c2ccc(S(=O)(=O)NC3CCCCC3)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C29H30N2O5S.C28H30N2O6S.C24H20ClNO3.C24H22N2O3S.2H2O.3H2/c32-28(29(15-16-29)21-11-14-26-27(17-21)36-19-35-26)18-23-7-4-8-25(30-23)20-9-12-24(13-10-20)37(33,34)31-22-5-2-1-3-6-22;1-18(2)24(16-31)30-37(33,34)22-9-6-19(7-10-22)23-5-3-4-21(29-23)15-27(32)28(12-13-28)20-8-11-25-26(14-20)36-17-35-25;1-15-20(16-2-5-18(25)6-3-16)8-7-19(26-15)13-23(27)24(10-11-24)17-4-9-21-22(12-17)29-14-28-21;1-25-30-20-7-3-16(4-8-20)17-2-6-19(26-14-17)13-23(27)24(10-11-24)18-5-9-21-22(12-18)29-15-28-21;;;;;/h4,7-14,17,22,31H,1-3,5-6,15-16,18-19H2;3-11,14,18,24,30-31H,12-13,15-17H2,1-2H3;2-9,12H,10-11,13-14H2,1H3;2-9,12,14,25H,10-11,13,15H2,1H3;2*1H2;3*1H/t;24-;;;;;;;/m.0......./s1
• InChIKey: XJVHUBWXFSCJFI-ZEIBGQNMSA-N
• XLogP: 17.47
• TPSA: 381.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1907.73
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-chlorophenyl)-6-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(methylaminosulfanyl)phenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-cyclohexylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide;molecular hydrogen;dihydrate?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-chlorophenyl)-6-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(methylaminosulfanyl)phenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-cyclohexylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide;molecular hydrogen;dihydrate (CID 158049879) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-chlorophenyl)-6-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(methylaminosulfanyl)phenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-cyclohexylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide;molecular hydrogen;dihydrate.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-chlorophenyl)-6-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(methylaminosulfanyl)phenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-cyclohexylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide;molecular hydrogen;dihydrate?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-chlorophenyl)-6-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(methylaminosulfanyl)phenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-cyclohexylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide;molecular hydrogen;dihydrate is CC(C)[C@H](CO)NS(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.CNSc1ccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)cc1.Cc1nc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)ccc1-c1ccc(Cl)cc1.O.O.O=C(Cc1cccc(-c2ccc(S(=O)(=O)NC3CCCCC3)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1.[H][H].[H][H].[H][H].

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-chlorophenyl)-6-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(methylaminosulfanyl)phenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-cyclohexylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide;molecular hydrogen;dihydrate?

The InChIKey is XJVHUBWXFSCJFI-ZEIBGQNMSA-N. The full InChI is InChI=1S/C29H30N2O5S.C28H30N2O6S.C24H20ClNO3.C24H22N2O3S.2H2O.3H2/c32-28(29(15-16-29)21-11-14-26-27(17-21)36-19-35-26)18-23-7-4-8-25(30-23)20-9-12-24(13-10-20)37(33,34)31-22-5-2-1-3-6-22;1-18(2)24(16-31)30-37(33,34)22-9-6-19(7-10-22)23-5-3-4-21(29-23)15-27(32)28(12-13-28)20-8-11-25-26(14-20)36-17-35-25;1-15-20(16-2-5-18(25)6-3-16)8-7-19(26-15)13-23(27)24(10-11-24)17-4-9-21-22(12-17)29-14-28-21;1-25-30-20-7-3-16(4-8-20)17-2-6-19(26-14-17)13-23(27)24(10-11-24)18-5-9-21-22(12-18)29-15-28-21;;;;;/h4,7-14,17,22,31H,1-3,5-6,15-16,18-19H2;3-11,14,18,24,30-31H,12-13,15-17H2,1-2H3;2-9,12H,10-11,13-14H2,1H3;2-9,12,14,25H,10-11,13,15H2,1H3;2*1H2;3*1H/t;24-;;;;;;;/m.0......./s1.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-chlorophenyl)-6-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(methylaminosulfanyl)phenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-cyclohexylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide;molecular hydrogen;dihydrate?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-chlorophenyl)-6-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(methylaminosulfanyl)phenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-cyclohexylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide;molecular hydrogen;dihydrate has a molecular weight of 1907.73 g/mol, XLogP of 17.47, 30 rotatable bonds, 4 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-[5-(4-chlorophenyl)-6-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(methylaminosulfanyl)phenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-cyclohexylbenzenesulfonamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide;molecular hydrogen;dihydrate is sourced from PubChem (CID 158049879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).