N-[3-[4-(2-acetamidoethylamino)sulfanylphenyl]phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[3-(3-amino-2,4-difluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-imidazol-1-ylpropylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-methoxyphenyl)-3-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(3-methyloxetan-3-yl)phenyl]benzoic acid;molecular hydrogen;dihydrate

C158H150F5N13O28S2 — CID 158917478

About N-[3-[4-(2-acetamidoethylamino)sulfanylphenyl]phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[3-(3-amino-2,4-difluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-imidazol-1-ylpropylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-methoxyphenyl)-3-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(3-methyloxetan-3-yl)phenyl]benzoic acid;molecular hydrogen;dihydrate

N-[3-[4-(2-acetamidoethylamino)sulfanylphenyl]phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[3-(3-amino-2,4-difluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-imidazol-1-ylpropylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-methoxyphenyl)-3-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(3-methyloxetan-3-yl)phenyl]benzoic acid;molecular hydrogen;dihydrate (PubChem CID 158917478) has the molecular formula C158H150F5N13O28S2 and a molecular weight of 2838.12 g/mol. Its IUPAC name is N-[3-[4-(2-acetamidoethylamino)sulfanylphenyl]phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[3-(3-amino-2,4-difluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-imidazol-1-ylpropylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-methoxyphenyl)-3-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(3-methyloxetan-3-yl)phenyl]benzoic acid;molecular hydrogen;dihydrate.

Molecular Properties

• Compound Name: N-[3-[4-(2-acetamidoethylamino)sulfanylphenyl]phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[3-(3-amino-2,4-difluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-imidazol-1-ylpropylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-methoxyphenyl)-3-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(3-methyloxetan-3-yl)phenyl]benzoic acid;molecular hydrogen;dihydrate
• PubChem CID: 158917478
• Molecular Formula: C158H150F5N13O28S2
• Molecular Weight: 2838.12 g/mol
• Exact Mass: 2836.01
• IUPAC Name: N-[3-[4-(2-acetamidoethylamino)sulfanylphenyl]phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[3-(3-amino-2,4-difluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-imidazol-1-ylpropylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-methoxyphenyl)-3-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(3-methyloxetan-3-yl)phenyl]benzoic acid;molecular hydrogen;dihydrate
• SMILES: CC(=O)NCCNSc1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2)cc1.CC1(c2ccc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc2-c2cccc(C(=O)O)c2)COC1.CNC(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2F)cc1.COc1ccc(-c2ccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc2C)cc1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(F)c(N)c1F.O.O.O=C(Nc1cccc(-c2ccc(S(=O)(=O)NCCCn3ccnc3)cc2)c1)C1(c2ccc3c(c2)OCO3)CC1.[H][H].[H][H]
• InChI: InChI=1S/C29H28N4O5S.C28H23F2NO6.C27H27N3O4S.C25H21FN2O4.C25H23NO4.C24H20F2N2O3.2H2O.2H2/c34-28(29(11-12-29)23-7-10-26-27(18-23)38-20-37-26)32-24-4-1-3-22(17-24)21-5-8-25(9-6-21)39(35,36)31-13-2-15-33-16-14-30-19-33;1-26(14-35-15-26)21-7-6-19(13-20(21)16-3-2-4-17(11-16)24(32)33)31-25(34)27(9-10-27)18-5-8-22-23(12-18)37-28(29,30)36-22;1-18(31)28-13-14-29-35-23-8-5-19(6-9-23)20-3-2-4-22(15-20)30-26(32)27(11-12-27)21-7-10-24-25(16-21)34-17-33-24;1-27-23(29)16-4-2-15(3-5-16)19-13-18(7-8-20(19)26)28-24(30)25(10-11-25)17-6-9-21-22(12-17)32-14-31-21;1-16-13-19(6-9-21(16)17-3-7-20(28-2)8-4-17)26-24(27)25(11-12-25)18-5-10-22-23(14-18)30-15-29-22;1-13-2-4-15(11-17(13)16-5-6-18(25)22(27)21(16)26)28-23(29)24(8-9-24)14-3-7-19-20(10-14)31-12-30-19;;;;/h1,3-10,14,16-19,31H,2,11-13,15,20H2,(H,32,34);2-8,11-13H,9-10,14-15H2,1H3,(H,31,34)(H,32,33);2-10,15-16,29H,11-14,17H2,1H3,(H,28,31)(H,30,32);2-9,12-13H,10-11,14H2,1H3,(H,27,29)(H,28,30);3-10,13-14H,11-12,15H2,1-2H3,(H,26,27);2-7,10-11H,8-9,12,27H2,1H3,(H,28,29);2*1H2;2*1H
• InChIKey: YUAFYTJVTDTQHF-UHFFFAOYSA-N
• XLogP: 27.22
• TPSA: 564.36 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 39
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2838.12
LogP ≤ 5	27.22
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-acetamidoethylamino)sulfanylphenyl]phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[3-(3-amino-2,4-difluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-imidazol-1-ylpropylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-methoxyphenyl)-3-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(3-methyloxetan-3-yl)phenyl]benzoic acid;molecular hydrogen;dihydrate?

The IUPAC name of N-[3-[4-(2-acetamidoethylamino)sulfanylphenyl]phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[3-(3-amino-2,4-difluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-imidazol-1-ylpropylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-methoxyphenyl)-3-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(3-methyloxetan-3-yl)phenyl]benzoic acid;molecular hydrogen;dihydrate (CID 158917478) is N-[3-[4-(2-acetamidoethylamino)sulfanylphenyl]phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[3-(3-amino-2,4-difluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-imidazol-1-ylpropylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-methoxyphenyl)-3-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(3-methyloxetan-3-yl)phenyl]benzoic acid;molecular hydrogen;dihydrate.

What is the SMILES notation for N-[3-[4-(2-acetamidoethylamino)sulfanylphenyl]phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[3-(3-amino-2,4-difluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-imidazol-1-ylpropylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-methoxyphenyl)-3-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(3-methyloxetan-3-yl)phenyl]benzoic acid;molecular hydrogen;dihydrate?

The canonical SMILES for N-[3-[4-(2-acetamidoethylamino)sulfanylphenyl]phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[3-(3-amino-2,4-difluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-imidazol-1-ylpropylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-methoxyphenyl)-3-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(3-methyloxetan-3-yl)phenyl]benzoic acid;molecular hydrogen;dihydrate is CC(=O)NCCNSc1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2)cc1.CC1(c2ccc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc2-c2cccc(C(=O)O)c2)COC1.CNC(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2F)cc1.COc1ccc(-c2ccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc2C)cc1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(F)c(N)c1F.O.O.O=C(Nc1cccc(-c2ccc(S(=O)(=O)NCCCn3ccnc3)cc2)c1)C1(c2ccc3c(c2)OCO3)CC1.[H][H].[H][H].

What is the InChIKey of N-[3-[4-(2-acetamidoethylamino)sulfanylphenyl]phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[3-(3-amino-2,4-difluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-imidazol-1-ylpropylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-methoxyphenyl)-3-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(3-methyloxetan-3-yl)phenyl]benzoic acid;molecular hydrogen;dihydrate?

The InChIKey is YUAFYTJVTDTQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5S.C28H23F2NO6.C27H27N3O4S.C25H21FN2O4.C25H23NO4.C24H20F2N2O3.2H2O.2H2/c34-28(29(11-12-29)23-7-10-26-27(18-23)38-20-37-26)32-24-4-1-3-22(17-24)21-5-8-25(9-6-21)39(35,36)31-13-2-15-33-16-14-30-19-33;1-26(14-35-15-26)21-7-6-19(13-20(21)16-3-2-4-17(11-16)24(32)33)31-25(34)27(9-10-27)18-5-8-22-23(12-18)37-28(29,30)36-22;1-18(31)28-13-14-29-35-23-8-5-19(6-9-23)20-3-2-4-22(15-20)30-26(32)27(11-12-27)21-7-10-24-25(16-21)34-17-33-24;1-27-23(29)16-4-2-15(3-5-16)19-13-18(7-8-20(19)26)28-24(30)25(10-11-25)17-6-9-21-22(12-17)32-14-31-21;1-16-13-19(6-9-21(16)17-3-7-20(28-2)8-4-17)26-24(27)25(11-12-25)18-5-10-22-23(14-18)30-15-29-22;1-13-2-4-15(11-17(13)16-5-6-18(25)22(27)21(16)26)28-23(29)24(8-9-24)14-3-7-19-20(10-14)31-12-30-19;;;;/h1,3-10,14,16-19,31H,2,11-13,15,20H2,(H,32,34);2-8,11-13H,9-10,14-15H2,1H3,(H,31,34)(H,32,33);2-10,15-16,29H,11-14,17H2,1H3,(H,28,31)(H,30,32);2-9,12-13H,10-11,14H2,1H3,(H,27,29)(H,28,30);3-10,13-14H,11-12,15H2,1-2H3,(H,26,27);2-7,10-11H,8-9,12,27H2,1H3,(H,28,29);2*1H2;2*1H.

What are the key properties of N-[3-[4-(2-acetamidoethylamino)sulfanylphenyl]phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[3-(3-amino-2,4-difluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-imidazol-1-ylpropylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-methoxyphenyl)-3-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(3-methyloxetan-3-yl)phenyl]benzoic acid;molecular hydrogen;dihydrate?

N-[3-[4-(2-acetamidoethylamino)sulfanylphenyl]phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[3-(3-amino-2,4-difluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-imidazol-1-ylpropylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-methoxyphenyl)-3-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(3-methyloxetan-3-yl)phenyl]benzoic acid;molecular hydrogen;dihydrate has a molecular weight of 2838.12 g/mol, XLogP of 27.22, 39 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(2-acetamidoethylamino)sulfanylphenyl]phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[3-(3-amino-2,4-difluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-imidazol-1-ylpropylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-methoxyphenyl)-3-methylphenyl]cyclopropane-1-carboxamide;3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(3-methyloxetan-3-yl)phenyl]benzoic acid;molecular hydrogen;dihydrate is sourced from PubChem (CID 158917478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).