N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide

C37H44N6O6S — CID 90719059

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCOc1ccc([C@@H](CCCNS(=O)(=O)c2cn(C)c(C)n2)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C37H44N6O6S/c1-25(27-11-7-6-8-12-27)41-19-21-42(22-20-41)31-14-9-13-29-35(31)37(45)43(36(29)44)30(28-16-17-32(48-4)33(23-28)49-5)15-10-18-38-50(46,47)34-24-40(3)26(2)39-34/h6-9,11-14,16-17,23-25,30,38H,10,15,18-22H2,1-5H3/t25?,30-/m1/s1
InChIKeyZCRXAIKJRXENCZ-BRUPJXTFSA-N
MW700.86 g/mol
LogP4.72
Rot. Bonds13

About N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide (PubChem CID 90719059) has the molecular formula C37H44N6O6S and a molecular weight of 700.86 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide
PubChem CID90719059
Molecular FormulaC37H44N6O6S
Molecular Weight700.86 g/mol
Exact Mass700.30
IUPAC NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCOc1ccc([C@@H](CCCNS(=O)(=O)c2cn(C)c(C)n2)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C37H44N6O6S/c1-25(27-11-7-6-8-12-27)41-19-21-42(22-20-41)31-14-9-13-29-35(31)37(45)43(36(29)44)30(28-16-17-32(48-4)33(23-28)49-5)15-10-18-38-50(46,47)34-24-40(3)26(2)39-34/h6-9,11-14,16-17,23-25,30,38H,10,15,18-22H2,1-5H3/t25?,30-/m1/s1
InChIKeyZCRXAIKJRXENCZ-BRUPJXTFSA-N
XLogP4.72
TPSA126.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.86
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-((R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-(4-((R)-1-phenylethyl)piperazin-1-yl)isoindolin-2-yl)butyl)-1,2-dimethyl-1H-imidazole-4-sulfonamide
CID 44597068
(R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindolin-2-yl)butyl)-1,2-dimethyl-1H-imidazole-4-sulfonamide
CID 44597069
(R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-ethylpiperazin-1-yl)-1-oxoisoindolin-2-yl)butyl)-1H-imidazole-4-sulfonamide
CID 45487731
(3E)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 127034945
1H-Imidazole-4-sulfonamide, N-((4R)-4-(3,4-dimethoxyphenyl)-4-(4-(4-ethyl-1-piperazinyl)-1,3-dihydro-1-oxo-2H-isoindol-2-yl)butyl)-1,2-dimethyl-
CID 25126425
4-[[7-(3,4-Dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]isoindole-1,3-dione
CID 20806037
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridine-3-sulfonamide
CID 23627781
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridine-2-sulfonamide
CID 23627886
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide
CID 23627952
N-[5-[[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 23628011
6-chloro-N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide
CID 23628071
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N,1,2-trimethylimidazole-4-sulfonamide
CID 25123421

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide?
The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide (CID 90719059) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide.
What is the SMILES notation for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide?
The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide is COc1ccc([C@@H](CCCNS(=O)(=O)c2cn(C)c(C)n2)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide?
The InChIKey is ZCRXAIKJRXENCZ-BRUPJXTFSA-N. The full InChI is InChI=1S/C37H44N6O6S/c1-25(27-11-7-6-8-12-27)41-19-21-42(22-20-41)31-14-9-13-29-35(31)37(45)43(36(29)44)30(28-16-17-32(48-4)33(23-28)49-5)15-10-18-38-50(46,47)34-24-40(3)26(2)39-34/h6-9,11-14,16-17,23-25,30,38H,10,15,18-22H2,1-5H3/t25?,30-/m1/s1.
What are the key properties of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide?
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide has a molecular weight of 700.86 g/mol, XLogP of 4.72, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 90719059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).