ethane;N-methyl-4-oxo-4-[2-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]butanamide;N-methyl-4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide

C94H102F12N14O16S4 — CID 160597360

IUPACethane;N-methyl-4-oxo-4-[2-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]butanamide;N-methyl-4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide
SMILESCC.CC.CC.CC.CNC(=O)CCC(=O)C1=C(c2ccccc2)C(c2ccc(S(N)(=O)=O)cc2)C=C1C(F)(F)F.CNC(=O)CCC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.CNC(=O)CCC(=O)c1cccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c1.CNC(=O)CCC(=O)c1ccccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H21F3N2O4S.3C21H19F3N4O4S.4C2H6/c1-28-20(30)12-11-19(29)22-18(23(24,25)26)13-17(21(22)15-5-3-2-4-6-15)14-7-9-16(10-8-14)33(27,31)32;1-26-20(30)11-10-18(29)14-4-2-13(3-5-14)17-12-19(21(22,23)24)27-28(17)15-6-8-16(9-7-15)33(25,31)32;1-26-20(30)10-9-18(29)14-4-2-3-13(11-14)17-12-19(21(22,23)24)27-28(17)15-5-7-16(8-6-15)33(25,31)32;1-26-20(30)11-10-18(29)16-5-3-2-4-15(16)17-12-19(21(22,23)24)27-28(17)13-6-8-14(9-7-13)33(25,31)32;4*1-2/h2-10,13,17H,11-12H2,1H3,(H,28,30)(H2,27,31,32);2-9,12H,10-11H2,1H3,(H,26,30)(H2,25,31,32);2-8,11-12H,9-10H2,1H3,(H,26,30)(H2,25,31,32);2-9,12H,10-11H2,1H3,(H,26,30)(H2,25,31,32);4*1-2H3
InChIKeyRDUQGOXFTBJULX-UHFFFAOYSA-N
MW2040.18 g/mol
LogP16.32
Rot. Bonds28

About ethane;N-methyl-4-oxo-4-[2-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]butanamide;N-methyl-4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide

ethane;N-methyl-4-oxo-4-[2-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]butanamide;N-methyl-4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide (PubChem CID 160597360) has the molecular formula C94H102F12N14O16S4 and a molecular weight of 2040.18 g/mol. Its IUPAC name is ethane;N-methyl-4-oxo-4-[2-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]butanamide;N-methyl-4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide.

Molecular Properties

Compound Nameethane;N-methyl-4-oxo-4-[2-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]butanamide;N-methyl-4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide
PubChem CID160597360
Molecular FormulaC94H102F12N14O16S4
Molecular Weight2040.18 g/mol
Exact Mass2038.63
IUPAC Nameethane;N-methyl-4-oxo-4-[2-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]butanamide;N-methyl-4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide
SMILESCC.CC.CC.CC.CNC(=O)CCC(=O)C1=C(c2ccccc2)C(c2ccc(S(N)(=O)=O)cc2)C=C1C(F)(F)F.CNC(=O)CCC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.CNC(=O)CCC(=O)c1cccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c1.CNC(=O)CCC(=O)c1ccccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H21F3N2O4S.3C21H19F3N4O4S.4C2H6/c1-28-20(30)12-11-19(29)22-18(23(24,25)26)13-17(21(22)15-5-3-2-4-6-15)14-7-9-16(10-8-14)33(27,31)32;1-26-20(30)11-10-18(29)14-4-2-13(3-5-14)17-12-19(21(22,23)24)27-28(17)15-6-8-16(9-7-15)33(25,31)32;1-26-20(30)10-9-18(29)14-4-2-3-13(11-14)17-12-19(21(22,23)24)27-28(17)15-5-7-16(8-6-15)33(25,31)32;1-26-20(30)11-10-18(29)16-5-3-2-4-15(16)17-12-19(21(22,23)24)27-28(17)13-6-8-14(9-7-13)33(25,31)32;4*1-2/h2-10,13,17H,11-12H2,1H3,(H,28,30)(H2,27,31,32);2-9,12H,10-11H2,1H3,(H,26,30)(H2,25,31,32);2-8,11-12H,9-10H2,1H3,(H,26,30)(H2,25,31,32);2-9,12H,10-11H2,1H3,(H,26,30)(H2,25,31,32);4*1-2H3
InChIKeyRDUQGOXFTBJULX-UHFFFAOYSA-N
XLogP16.32
TPSA478.78 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms140
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002040.18
LogP ≤ 516.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Analyze ethane;N-methyl-4-oxo-4-[2-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]butanamide;N-methyl-4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-4-oxo-4-[2-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]butanamide;N-methyl-4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide?
The IUPAC name of ethane;N-methyl-4-oxo-4-[2-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]butanamide;N-methyl-4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide (CID 160597360) is ethane;N-methyl-4-oxo-4-[2-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]butanamide;N-methyl-4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide.
What is the SMILES notation for ethane;N-methyl-4-oxo-4-[2-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]butanamide;N-methyl-4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide?
The canonical SMILES for ethane;N-methyl-4-oxo-4-[2-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]butanamide;N-methyl-4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide is CC.CC.CC.CC.CNC(=O)CCC(=O)C1=C(c2ccccc2)C(c2ccc(S(N)(=O)=O)cc2)C=C1C(F)(F)F.CNC(=O)CCC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.CNC(=O)CCC(=O)c1cccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c1.CNC(=O)CCC(=O)c1ccccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of ethane;N-methyl-4-oxo-4-[2-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]butanamide;N-methyl-4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide?
The InChIKey is RDUQGOXFTBJULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O4S.3C21H19F3N4O4S.4C2H6/c1-28-20(30)12-11-19(29)22-18(23(24,25)26)13-17(21(22)15-5-3-2-4-6-15)14-7-9-16(10-8-14)33(27,31)32;1-26-20(30)11-10-18(29)14-4-2-13(3-5-14)17-12-19(21(22,23)24)27-28(17)15-6-8-16(9-7-15)33(25,31)32;1-26-20(30)10-9-18(29)14-4-2-3-13(11-14)17-12-19(21(22,23)24)27-28(17)15-5-7-16(8-6-15)33(25,31)32;1-26-20(30)11-10-18(29)16-5-3-2-4-15(16)17-12-19(21(22,23)24)27-28(17)13-6-8-14(9-7-13)33(25,31)32;4*1-2/h2-10,13,17H,11-12H2,1H3,(H,28,30)(H2,27,31,32);2-9,12H,10-11H2,1H3,(H,26,30)(H2,25,31,32);2-8,11-12H,9-10H2,1H3,(H,26,30)(H2,25,31,32);2-9,12H,10-11H2,1H3,(H,26,30)(H2,25,31,32);4*1-2H3.
What are the key properties of ethane;N-methyl-4-oxo-4-[2-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]butanamide;N-methyl-4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide?
ethane;N-methyl-4-oxo-4-[2-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]butanamide;N-methyl-4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide has a molecular weight of 2040.18 g/mol, XLogP of 16.32, 28 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-4-oxo-4-[2-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]butanamide;N-methyl-4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide is sourced from PubChem (CID 160597360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).