ethane;methanamine;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C99H87F15N16O22S5 — CID 158096197

IUPACethane;methanamine;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCC.CN.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C(=O)CCC(=O)O)c2-c2ccccc2)cc1.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(=O)CCC(=O)O)cc2)cc1.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccc(C(=O)CCC(=O)O)c2)cc1.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2C(=O)CCC(=O)O)cc1
InChIInChI=1S/4C20H16F3N3O5S.C16H12F3N3O2S.C2H6.CH5N/c21-20(22,23)18-11-16(12-1-3-13(4-2-12)17(27)9-10-19(28)29)26(25-18)14-5-7-15(8-6-14)32(24,30)31;21-20(22,23)18-11-16(12-2-1-3-13(10-12)17(27)8-9-19(28)29)26(25-18)14-4-6-15(7-5-14)32(24,30)31;21-20(22,23)18-11-16(14-3-1-2-4-15(14)17(27)9-10-19(28)29)26(25-18)12-5-7-13(8-6-12)32(24,30)31;21-20(22,23)19-17(15(27)10-11-16(28)29)18(12-4-2-1-3-5-12)26(25-19)13-6-8-14(9-7-13)32(24,30)31;17-16(18,19)15-10-14(11-4-2-1-3-5-11)22(21-15)12-6-8-13(9-7-12)25(20,23)24;2*1-2/h1-8,11H,9-10H2,(H,28,29)(H2,24,30,31);1-7,10-11H,8-9H2,(H,28,29)(H2,24,30,31);1-8,11H,9-10H2,(H,28,29)(H2,24,30,31);1-9H,10-11H2,(H,28,29)(H2,24,30,31);1-10H,(H2,20,23,24);1-2H3;2H2,1H3
InChIKeyFORSWJRGQSAMMK-UHFFFAOYSA-N
MW2298.18 g/mol
LogP16.82
Rot. Bonds31

About ethane;methanamine;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

ethane;methanamine;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 158096197) has the molecular formula C99H87F15N16O22S5 and a molecular weight of 2298.18 g/mol. Its IUPAC name is ethane;methanamine;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Nameethane;methanamine;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID158096197
Molecular FormulaC99H87F15N16O22S5
Molecular Weight2298.18 g/mol
Exact Mass2296.45
IUPAC Nameethane;methanamine;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCC.CN.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C(=O)CCC(=O)O)c2-c2ccccc2)cc1.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(=O)CCC(=O)O)cc2)cc1.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccc(C(=O)CCC(=O)O)c2)cc1.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2C(=O)CCC(=O)O)cc1
InChIInChI=1S/4C20H16F3N3O5S.C16H12F3N3O2S.C2H6.CH5N/c21-20(22,23)18-11-16(12-1-3-13(4-2-12)17(27)9-10-19(28)29)26(25-18)14-5-7-15(8-6-14)32(24,30)31;21-20(22,23)18-11-16(12-2-1-3-13(10-12)17(27)8-9-19(28)29)26(25-18)14-4-6-15(7-5-14)32(24,30)31;21-20(22,23)18-11-16(14-3-1-2-4-15(14)17(27)9-10-19(28)29)26(25-18)12-5-7-13(8-6-12)32(24,30)31;21-20(22,23)19-17(15(27)10-11-16(28)29)18(12-4-2-1-3-5-12)26(25-19)13-6-8-14(9-7-13)32(24,30)31;17-16(18,19)15-10-14(11-4-2-1-3-5-11)22(21-15)12-6-8-13(9-7-12)25(20,23)24;2*1-2/h1-8,11H,9-10H2,(H,28,29)(H2,24,30,31);1-7,10-11H,8-9H2,(H,28,29)(H2,24,30,31);1-8,11H,9-10H2,(H,28,29)(H2,24,30,31);1-9H,10-11H2,(H,28,29)(H2,24,30,31);1-10H,(H2,20,23,24);1-2H3;2H2,1H3
InChIKeyFORSWJRGQSAMMK-UHFFFAOYSA-N
XLogP16.82
TPSA633.40 Ų
H-Bond Donors10
H-Bond Acceptors29
Rotatable Bonds31
Heavy Atoms157
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002298.18
LogP ≤ 516.82
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1029

Analyze ethane;methanamine;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methanamine;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of ethane;methanamine;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 158096197) is ethane;methanamine;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for ethane;methanamine;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for ethane;methanamine;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is CC.CN.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C(=O)CCC(=O)O)c2-c2ccccc2)cc1.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(=O)CCC(=O)O)cc2)cc1.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccc(C(=O)CCC(=O)O)c2)cc1.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2C(=O)CCC(=O)O)cc1.
What is the InChIKey of ethane;methanamine;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is FORSWJRGQSAMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/4C20H16F3N3O5S.C16H12F3N3O2S.C2H6.CH5N/c21-20(22,23)18-11-16(12-1-3-13(4-2-12)17(27)9-10-19(28)29)26(25-18)14-5-7-15(8-6-14)32(24,30)31;21-20(22,23)18-11-16(12-2-1-3-13(10-12)17(27)8-9-19(28)29)26(25-18)14-4-6-15(7-5-14)32(24,30)31;21-20(22,23)18-11-16(14-3-1-2-4-15(14)17(27)9-10-19(28)29)26(25-18)12-5-7-13(8-6-12)32(24,30)31;21-20(22,23)19-17(15(27)10-11-16(28)29)18(12-4-2-1-3-5-12)26(25-19)13-6-8-14(9-7-13)32(24,30)31;17-16(18,19)15-10-14(11-4-2-1-3-5-11)22(21-15)12-6-8-13(9-7-12)25(20,23)24;2*1-2/h1-8,11H,9-10H2,(H,28,29)(H2,24,30,31);1-7,10-11H,8-9H2,(H,28,29)(H2,24,30,31);1-8,11H,9-10H2,(H,28,29)(H2,24,30,31);1-9H,10-11H2,(H,28,29)(H2,24,30,31);1-10H,(H2,20,23,24);1-2H3;2H2,1H3.
What are the key properties of ethane;methanamine;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
ethane;methanamine;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 2298.18 g/mol, XLogP of 16.82, 31 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanamine;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 158096197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).