4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzenesulfonic acid;2-[3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]acetic acid;4-[4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-N,N-dimethylbenzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N-[3-(dimethylamino)propyl]benzamide;1-(1,3-benzodioxol-5-yl)-N-[4-[3-(dimethylsulfamoyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen

C163H160F3N11O29S2 — CID 158483843

About 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzenesulfonic acid;2-[3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]acetic acid;4-[4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-N,N-dimethylbenzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N-[3-(dimethylamino)propyl]benzamide;1-(1,3-benzodioxol-5-yl)-N-[4-[3-(dimethylsulfamoyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen

4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzenesulfonic acid;2-[3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]acetic acid;4-[4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-N,N-dimethylbenzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N-[3-(dimethylamino)propyl]benzamide;1-(1,3-benzodioxol-5-yl)-N-[4-[3-(dimethylsulfamoyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 158483843) has the molecular formula C163H160F3N11O29S2 and a molecular weight of 2858.25 g/mol. Its IUPAC name is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzenesulfonic acid;2-[3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]acetic acid;4-[4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-N,N-dimethylbenzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N-[3-(dimethylamino)propyl]benzamide;1-(1,3-benzodioxol-5-yl)-N-[4-[3-(dimethylsulfamoyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzenesulfonic acid;2-[3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]acetic acid;4-[4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-N,N-dimethylbenzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N-[3-(dimethylamino)propyl]benzamide;1-(1,3-benzodioxol-5-yl)-N-[4-[3-(dimethylsulfamoyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
• PubChem CID: 158483843
• Molecular Formula: C163H160F3N11O29S2
• Molecular Weight: 2858.25 g/mol
• Exact Mass: 2856.08
• IUPAC Name: 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzenesulfonic acid;2-[3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]acetic acid;4-[4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-N,N-dimethylbenzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N-[3-(dimethylamino)propyl]benzamide;1-(1,3-benzodioxol-5-yl)-N-[4-[3-(dimethylsulfamoyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
• SMILES: CC(C)c1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)NCCCN(C)C)cc1.CN(C)C(=O)c1ccc(-c2ccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc2)cc1.CN(C)S(=O)(=O)c1cccc(-c2ccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc2C(F)(F)F)c1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)N2CCOCC2)cc1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)O)cc1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1cccc(CC(=O)O)c1.[H][H].[H][H]
• InChI: InChI=1S/C32H37N3O4.C29H28N2O5.C26H23F3N2O5S.C26H24N2O4.C26H23NO5.C24H21NO6S.2H2/c1-21(2)26-12-11-25(34-31(37)32(14-15-32)24-10-13-28-29(18-24)39-20-38-28)19-27(26)22-6-8-23(9-7-22)30(36)33-16-5-17-35(3)4;1-19-2-8-23(30-28(33)29(10-11-29)22-7-9-25-26(16-22)36-18-35-25)17-24(19)20-3-5-21(6-4-20)27(32)31-12-14-34-15-13-31;1-31(2)37(33,34)19-5-3-4-16(12-19)20-8-7-18(14-21(20)26(27,28)29)30-24(32)25(10-11-25)17-6-9-22-23(13-17)36-15-35-22;1-28(2)24(29)19-5-3-17(4-6-19)18-7-10-21(11-8-18)27-25(30)26(13-14-26)20-9-12-22-23(15-20)32-16-31-22;1-16-5-7-20(14-21(16)18-4-2-3-17(11-18)12-24(28)29)27-25(30)26(9-10-26)19-6-8-22-23(13-19)32-15-31-22;1-15-2-6-18(13-20(15)16-3-7-19(8-4-16)32(27,28)29)25-23(26)24(10-11-24)17-5-9-21-22(12-17)31-14-30-21;;/h6-13,18-19,21H,5,14-17,20H2,1-4H3,(H,33,36)(H,34,37);2-9,16-17H,10-15,18H2,1H3,(H,30,33);3-9,12-14H,10-11,15H2,1-2H3,(H,30,32);3-12,15H,13-14,16H2,1-2H3,(H,27,30);2-8,11,13-14H,9-10,12,15H2,1H3,(H,27,30)(H,28,29);2-9,12-13H,10-11,14H2,1H3,(H,25,26)(H,27,28,29);2*1H
• InChIKey: HHVQBNGCPMERIO-UHFFFAOYSA-N
• XLogP: 29.05
• TPSA: 496.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 37
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2858.25
LogP ≤ 5	29.05
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzenesulfonic acid;2-[3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]acetic acid;4-[4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-N,N-dimethylbenzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N-[3-(dimethylamino)propyl]benzamide;1-(1,3-benzodioxol-5-yl)-N-[4-[3-(dimethylsulfamoyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen?

The IUPAC name of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzenesulfonic acid;2-[3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]acetic acid;4-[4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-N,N-dimethylbenzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N-[3-(dimethylamino)propyl]benzamide;1-(1,3-benzodioxol-5-yl)-N-[4-[3-(dimethylsulfamoyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen (CID 158483843) is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzenesulfonic acid;2-[3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]acetic acid;4-[4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-N,N-dimethylbenzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N-[3-(dimethylamino)propyl]benzamide;1-(1,3-benzodioxol-5-yl)-N-[4-[3-(dimethylsulfamoyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen.

What is the SMILES notation for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzenesulfonic acid;2-[3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]acetic acid;4-[4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-N,N-dimethylbenzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N-[3-(dimethylamino)propyl]benzamide;1-(1,3-benzodioxol-5-yl)-N-[4-[3-(dimethylsulfamoyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen?

The canonical SMILES for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzenesulfonic acid;2-[3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]acetic acid;4-[4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-N,N-dimethylbenzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N-[3-(dimethylamino)propyl]benzamide;1-(1,3-benzodioxol-5-yl)-N-[4-[3-(dimethylsulfamoyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen is CC(C)c1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)NCCCN(C)C)cc1.CN(C)C(=O)c1ccc(-c2ccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc2)cc1.CN(C)S(=O)(=O)c1cccc(-c2ccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc2C(F)(F)F)c1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)N2CCOCC2)cc1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)O)cc1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1cccc(CC(=O)O)c1.[H][H].[H][H].

What is the InChIKey of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzenesulfonic acid;2-[3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]acetic acid;4-[4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-N,N-dimethylbenzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N-[3-(dimethylamino)propyl]benzamide;1-(1,3-benzodioxol-5-yl)-N-[4-[3-(dimethylsulfamoyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen?

The InChIKey is HHVQBNGCPMERIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O4.C29H28N2O5.C26H23F3N2O5S.C26H24N2O4.C26H23NO5.C24H21NO6S.2H2/c1-21(2)26-12-11-25(34-31(37)32(14-15-32)24-10-13-28-29(18-24)39-20-38-28)19-27(26)22-6-8-23(9-7-22)30(36)33-16-5-17-35(3)4;1-19-2-8-23(30-28(33)29(10-11-29)22-7-9-25-26(16-22)36-18-35-25)17-24(19)20-3-5-21(6-4-20)27(32)31-12-14-34-15-13-31;1-31(2)37(33,34)19-5-3-4-16(12-19)20-8-7-18(14-21(20)26(27,28)29)30-24(32)25(10-11-25)17-6-9-22-23(13-17)36-15-35-22;1-28(2)24(29)19-5-3-17(4-6-19)18-7-10-21(11-8-18)27-25(30)26(13-14-26)20-9-12-22-23(15-20)32-16-31-22;1-16-5-7-20(14-21(16)18-4-2-3-17(11-18)12-24(28)29)27-25(30)26(9-10-26)19-6-8-22-23(13-19)32-15-31-22;1-15-2-6-18(13-20(15)16-3-7-19(8-4-16)32(27,28)29)25-23(26)24(10-11-24)17-5-9-21-22(12-17)31-14-30-21;;/h6-13,18-19,21H,5,14-17,20H2,1-4H3,(H,33,36)(H,34,37);2-9,16-17H,10-15,18H2,1H3,(H,30,33);3-9,12-14H,10-11,15H2,1-2H3,(H,30,32);3-12,15H,13-14,16H2,1-2H3,(H,27,30);2-8,11,13-14H,9-10,12,15H2,1H3,(H,27,30)(H,28,29);2-9,12-13H,10-11,14H2,1H3,(H,25,26)(H,27,28,29);2*1H.

What are the key properties of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzenesulfonic acid;2-[3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]acetic acid;4-[4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-N,N-dimethylbenzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N-[3-(dimethylamino)propyl]benzamide;1-(1,3-benzodioxol-5-yl)-N-[4-[3-(dimethylsulfamoyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen?

4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzenesulfonic acid;2-[3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]acetic acid;4-[4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-N,N-dimethylbenzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N-[3-(dimethylamino)propyl]benzamide;1-(1,3-benzodioxol-5-yl)-N-[4-[3-(dimethylsulfamoyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 2858.25 g/mol, XLogP of 29.05, 37 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzenesulfonic acid;2-[3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]acetic acid;4-[4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-N,N-dimethylbenzamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N-[3-(dimethylamino)propyl]benzamide;1-(1,3-benzodioxol-5-yl)-N-[4-[3-(dimethylsulfamoyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 158483843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).