N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide

C74H85F3N12O12S2 — CID 161210515

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCCC[C@H](c2ccc(OC)c(OC)c2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cn1.COc1ccc([C@@H](CCCNS(=O)(=O)c2cn(C)nc2C(F)(F)F)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C37H41F3N6O6S.C37H44N6O6S/c1-24(25-10-6-5-7-11-25)44-18-20-45(21-19-44)29-13-8-12-27-33(29)36(48)46(35(27)47)28(26-15-16-30(51-3)31(22-26)52-4)14-9-17-41-53(49,50)32-23-43(2)42-34(32)37(38,39)40;1-5-42-25-29(24-38-42)50(46,47)39-18-10-15-31(28-16-17-33(48-3)34(23-28)49-4)43-36(44)30-13-9-14-32(35(30)37(43)45)41-21-19-40(20-22-41)26(2)27-11-7-6-8-12-27/h5-8,10-13,15-16,22-24,28,41H,9,14,17-21H2,1-4H3;6-9,11-14,16-17,23-26,31,39H,5,10,15,18-22H2,1-4H3/t24-,28-;26-,31-/m11/s1
InChIKeyUWEBYWMLLGGUQU-HVLGYEATSA-N
MW1455.69 g/mol
LogP10.33
Rot. Bonds27

About N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide (PubChem CID 161210515) has the molecular formula C74H85F3N12O12S2 and a molecular weight of 1455.69 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
PubChem CID161210515
Molecular FormulaC74H85F3N12O12S2
Molecular Weight1455.69 g/mol
Exact Mass1454.58
IUPAC NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCCC[C@H](c2ccc(OC)c(OC)c2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cn1.COc1ccc([C@@H](CCCNS(=O)(=O)c2cn(C)nc2C(F)(F)F)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C37H41F3N6O6S.C37H44N6O6S/c1-24(25-10-6-5-7-11-25)44-18-20-45(21-19-44)29-13-8-12-27-33(29)36(48)46(35(27)47)28(26-15-16-30(51-3)31(22-26)52-4)14-9-17-41-53(49,50)32-23-43(2)42-34(32)37(38,39)40;1-5-42-25-29(24-38-42)50(46,47)39-18-10-15-31(28-16-17-33(48-3)34(23-28)49-4)43-36(44)30-13-9-14-32(35(30)37(43)45)41-21-19-40(20-22-41)26(2)27-11-7-6-8-12-27/h5-8,10-13,15-16,22-24,28,41H,9,14,17-21H2,1-4H3;6-9,11-14,16-17,23-26,31,39H,5,10,15,18-22H2,1-4H3/t24-,28-;26-,31-/m11/s1
InChIKeyUWEBYWMLLGGUQU-HVLGYEATSA-N
XLogP10.33
TPSA252.62 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001455.69
LogP ≤ 510.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide (CID 161210515) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide.
What is the SMILES notation for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide is CCn1cc(S(=O)(=O)NCCC[C@H](c2ccc(OC)c(OC)c2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cn1.COc1ccc([C@@H](CCCNS(=O)(=O)c2cn(C)nc2C(F)(F)F)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The InChIKey is UWEBYWMLLGGUQU-HVLGYEATSA-N. The full InChI is InChI=1S/C37H41F3N6O6S.C37H44N6O6S/c1-24(25-10-6-5-7-11-25)44-18-20-45(21-19-44)29-13-8-12-27-33(29)36(48)46(35(27)47)28(26-15-16-30(51-3)31(22-26)52-4)14-9-17-41-53(49,50)32-23-43(2)42-34(32)37(38,39)40;1-5-42-25-29(24-38-42)50(46,47)39-18-10-15-31(28-16-17-33(48-3)34(23-28)49-4)43-36(44)30-13-9-14-32(35(30)37(43)45)41-21-19-40(20-22-41)26(2)27-11-7-6-8-12-27/h5-8,10-13,15-16,22-24,28,41H,9,14,17-21H2,1-4H3;6-9,11-14,16-17,23-26,31,39H,5,10,15,18-22H2,1-4H3/t24-,28-;26-,31-/m11/s1.
What are the key properties of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide has a molecular weight of 1455.69 g/mol, XLogP of 10.33, 27 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-ethylpyrazole-4-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide is sourced from PubChem (CID 161210515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).