N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(5-oxo-4H-1,2-oxazol-3-yl)propane-1-sulfonamide;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]butanoic acid;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-2,5-difluorobenzoic acid;N-(3-methyl-1-benzothiophen-2-yl)-4-(4-propylimidazol-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide

C100H92F11N7O18S8 — CID 157302637

IUPACN-[[4-(1,1-difluoroethoxy)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(5-oxo-4H-1,2-oxazol-3-yl)propane-1-sulfonamide;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]butanoic acid;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-2,5-difluorobenzoic acid;N-(3-methyl-1-benzothiophen-2-yl)-4-(4-propylimidazol-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
SMILESCCCc1cn(-c2ccc(S(=O)(=O)N(Cc3ccc(OC(F)(F)F)cc3)c3sc4ccccc4c3C)cc2)cn1.Cc1c(N(Cc2ccc(OC(C)(F)F)cc2)S(=O)(=O)CCCC(=O)O)sc2ccccc12.Cc1c(N(Cc2ccc(OC(C)(F)F)cc2)S(=O)(=O)CCCC2=NOC(=O)C2)sc2ccccc12.Cc1c(N(Cc2ccc(OC(C)(F)F)cc2)S(=O)(=O)c2cc(F)c(C(=O)O)cc2F)sc2ccccc12
InChIInChI=1S/C29H26F3N3O3S2.C25H19F4NO5S2.C24H24F2N2O5S2.C22H23F2NO5S2/c1-3-6-22-18-34(19-33-22)23-11-15-25(16-12-23)40(36,37)35(28-20(2)26-7-4-5-8-27(26)39-28)17-21-9-13-24(14-10-21)38-29(30,31)32;1-14-17-5-3-4-6-21(17)36-23(14)30(13-15-7-9-16(10-8-15)35-25(2,28)29)37(33,34)22-12-19(26)18(24(31)32)11-20(22)27;1-16-20-7-3-4-8-21(20)34-23(16)28(15-17-9-11-19(12-10-17)32-24(2,25)26)35(30,31)13-5-6-18-14-22(29)33-27-18;1-15-18-6-3-4-7-19(18)31-21(15)25(32(28,29)13-5-8-20(26)27)14-16-9-11-17(12-10-16)30-22(2,23)24/h4-5,7-16,18-19H,3,6,17H2,1-2H3;3-12H,13H2,1-2H3,(H,31,32);3-4,7-12H,5-6,13-15H2,1-2H3;3-4,6-7,9-12H,5,8,13-14H2,1-2H3,(H,26,27)
InChIKeyBCBVAEMITBYAHT-UHFFFAOYSA-N
MW2145.38 g/mol
LogP25.24
Rot. Bonds37

About N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(5-oxo-4H-1,2-oxazol-3-yl)propane-1-sulfonamide;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]butanoic acid;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-2,5-difluorobenzoic acid;N-(3-methyl-1-benzothiophen-2-yl)-4-(4-propylimidazol-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide

N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(5-oxo-4H-1,2-oxazol-3-yl)propane-1-sulfonamide;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]butanoic acid;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-2,5-difluorobenzoic acid;N-(3-methyl-1-benzothiophen-2-yl)-4-(4-propylimidazol-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide (PubChem CID 157302637) has the molecular formula C100H92F11N7O18S8 and a molecular weight of 2145.38 g/mol. Its IUPAC name is N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(5-oxo-4H-1,2-oxazol-3-yl)propane-1-sulfonamide;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]butanoic acid;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-2,5-difluorobenzoic acid;N-(3-methyl-1-benzothiophen-2-yl)-4-(4-propylimidazol-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(1,1-difluoroethoxy)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(5-oxo-4H-1,2-oxazol-3-yl)propane-1-sulfonamide;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]butanoic acid;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-2,5-difluorobenzoic acid;N-(3-methyl-1-benzothiophen-2-yl)-4-(4-propylimidazol-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
PubChem CID157302637
Molecular FormulaC100H92F11N7O18S8
Molecular Weight2145.38 g/mol
Exact Mass2143.41
IUPAC NameN-[[4-(1,1-difluoroethoxy)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(5-oxo-4H-1,2-oxazol-3-yl)propane-1-sulfonamide;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]butanoic acid;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-2,5-difluorobenzoic acid;N-(3-methyl-1-benzothiophen-2-yl)-4-(4-propylimidazol-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
SMILESCCCc1cn(-c2ccc(S(=O)(=O)N(Cc3ccc(OC(F)(F)F)cc3)c3sc4ccccc4c3C)cc2)cn1.Cc1c(N(Cc2ccc(OC(C)(F)F)cc2)S(=O)(=O)CCCC(=O)O)sc2ccccc12.Cc1c(N(Cc2ccc(OC(C)(F)F)cc2)S(=O)(=O)CCCC2=NOC(=O)C2)sc2ccccc12.Cc1c(N(Cc2ccc(OC(C)(F)F)cc2)S(=O)(=O)c2cc(F)c(C(=O)O)cc2F)sc2ccccc12
InChIInChI=1S/C29H26F3N3O3S2.C25H19F4NO5S2.C24H24F2N2O5S2.C22H23F2NO5S2/c1-3-6-22-18-34(19-33-22)23-11-15-25(16-12-23)40(36,37)35(28-20(2)26-7-4-5-8-27(26)39-28)17-21-9-13-24(14-10-21)38-29(30,31)32;1-14-17-5-3-4-6-21(17)36-23(14)30(13-15-7-9-16(10-8-15)35-25(2,28)29)37(33,34)22-12-19(26)18(24(31)32)11-20(22)27;1-16-20-7-3-4-8-21(20)34-23(16)28(15-17-9-11-19(12-10-17)32-24(2,25)26)35(30,31)13-5-6-18-14-22(29)33-27-18;1-15-18-6-3-4-7-19(18)31-21(15)25(32(28,29)13-5-8-20(26)27)14-16-9-11-17(12-10-16)30-22(2,23)24/h4-5,7-16,18-19H,3,6,17H2,1-2H3;3-12H,13H2,1-2H3,(H,31,32);3-4,7-12H,5-6,13-15H2,1-2H3;3-4,6-7,9-12H,5,8,13-14H2,1-2H3,(H,26,27)
InChIKeyBCBVAEMITBYAHT-UHFFFAOYSA-N
XLogP25.24
TPSA317.52 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds37
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002145.38
LogP ≤ 525.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(5-oxo-4H-1,2-oxazol-3-yl)propane-1-sulfonamide;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]butanoic acid;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-2,5-difluorobenzoic acid;N-(3-methyl-1-benzothiophen-2-yl)-4-(4-propylimidazol-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide with MolForge

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Related Compounds

N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(5-oxo-4H-1,2-oxazol-3-yl)propane-1-sulfonamide;N-(3-methyl-1-benzothiophen-2-yl)-4-(5-methylidene-1,4-dihydropyrazol-3-yl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide;N-(3-methyl-1-benzothiophen-2-yl)-4-(4-propylimidazol-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 160770777

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(5-oxo-4H-1,2-oxazol-3-yl)propane-1-sulfonamide;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]butanoic acid;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-2,5-difluorobenzoic acid;N-(3-methyl-1-benzothiophen-2-yl)-4-(4-propylimidazol-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
The IUPAC name of N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(5-oxo-4H-1,2-oxazol-3-yl)propane-1-sulfonamide;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]butanoic acid;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-2,5-difluorobenzoic acid;N-(3-methyl-1-benzothiophen-2-yl)-4-(4-propylimidazol-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide (CID 157302637) is N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(5-oxo-4H-1,2-oxazol-3-yl)propane-1-sulfonamide;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]butanoic acid;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-2,5-difluorobenzoic acid;N-(3-methyl-1-benzothiophen-2-yl)-4-(4-propylimidazol-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(5-oxo-4H-1,2-oxazol-3-yl)propane-1-sulfonamide;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]butanoic acid;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-2,5-difluorobenzoic acid;N-(3-methyl-1-benzothiophen-2-yl)-4-(4-propylimidazol-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(5-oxo-4H-1,2-oxazol-3-yl)propane-1-sulfonamide;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]butanoic acid;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-2,5-difluorobenzoic acid;N-(3-methyl-1-benzothiophen-2-yl)-4-(4-propylimidazol-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide is CCCc1cn(-c2ccc(S(=O)(=O)N(Cc3ccc(OC(F)(F)F)cc3)c3sc4ccccc4c3C)cc2)cn1.Cc1c(N(Cc2ccc(OC(C)(F)F)cc2)S(=O)(=O)CCCC(=O)O)sc2ccccc12.Cc1c(N(Cc2ccc(OC(C)(F)F)cc2)S(=O)(=O)CCCC2=NOC(=O)C2)sc2ccccc12.Cc1c(N(Cc2ccc(OC(C)(F)F)cc2)S(=O)(=O)c2cc(F)c(C(=O)O)cc2F)sc2ccccc12.
What is the InChIKey of N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(5-oxo-4H-1,2-oxazol-3-yl)propane-1-sulfonamide;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]butanoic acid;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-2,5-difluorobenzoic acid;N-(3-methyl-1-benzothiophen-2-yl)-4-(4-propylimidazol-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
The InChIKey is BCBVAEMITBYAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O3S2.C25H19F4NO5S2.C24H24F2N2O5S2.C22H23F2NO5S2/c1-3-6-22-18-34(19-33-22)23-11-15-25(16-12-23)40(36,37)35(28-20(2)26-7-4-5-8-27(26)39-28)17-21-9-13-24(14-10-21)38-29(30,31)32;1-14-17-5-3-4-6-21(17)36-23(14)30(13-15-7-9-16(10-8-15)35-25(2,28)29)37(33,34)22-12-19(26)18(24(31)32)11-20(22)27;1-16-20-7-3-4-8-21(20)34-23(16)28(15-17-9-11-19(12-10-17)32-24(2,25)26)35(30,31)13-5-6-18-14-22(29)33-27-18;1-15-18-6-3-4-7-19(18)31-21(15)25(32(28,29)13-5-8-20(26)27)14-16-9-11-17(12-10-16)30-22(2,23)24/h4-5,7-16,18-19H,3,6,17H2,1-2H3;3-12H,13H2,1-2H3,(H,31,32);3-4,7-12H,5-6,13-15H2,1-2H3;3-4,6-7,9-12H,5,8,13-14H2,1-2H3,(H,26,27).
What are the key properties of N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(5-oxo-4H-1,2-oxazol-3-yl)propane-1-sulfonamide;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]butanoic acid;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-2,5-difluorobenzoic acid;N-(3-methyl-1-benzothiophen-2-yl)-4-(4-propylimidazol-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(5-oxo-4H-1,2-oxazol-3-yl)propane-1-sulfonamide;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]butanoic acid;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-2,5-difluorobenzoic acid;N-(3-methyl-1-benzothiophen-2-yl)-4-(4-propylimidazol-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide has a molecular weight of 2145.38 g/mol, XLogP of 25.24, 37 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(5-oxo-4H-1,2-oxazol-3-yl)propane-1-sulfonamide;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]butanoic acid;4-[[4-(1,1-difluoroethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-2,5-difluorobenzoic acid;N-(3-methyl-1-benzothiophen-2-yl)-4-(4-propylimidazol-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 157302637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).