N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide

C36H42N6O6S — CID 58295875

IUPACN-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCOc1ccc([C@@H](CCNS(=O)(=O)c2c(C)n[nH]c2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C36H42N6O6S/c1-23-34(24(2)39-38-23)49(45,46)37-17-16-29(27-14-15-31(47-4)32(22-27)48-5)42-35(43)28-12-9-13-30(33(28)36(42)44)41-20-18-40(19-21-41)25(3)26-10-7-6-8-11-26/h6-15,22,25,29,37H,16-21H2,1-5H3,(H,38,39)/t25-,29-/m1/s1
InChIKeyYWVDOTZURNLGDE-VAVYLYDRSA-N
MW686.84 g/mol
LogP4.63
Rot. Bonds12

About N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide

N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide (PubChem CID 58295875) has the molecular formula C36H42N6O6S and a molecular weight of 686.84 g/mol. Its IUPAC name is N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
PubChem CID58295875
Molecular FormulaC36H42N6O6S
Molecular Weight686.84 g/mol
Exact Mass686.29
IUPAC NameN-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCOc1ccc([C@@H](CCNS(=O)(=O)c2c(C)n[nH]c2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C36H42N6O6S/c1-23-34(24(2)39-38-23)49(45,46)37-17-16-29(27-14-15-31(47-4)32(22-27)48-5)42-35(43)28-12-9-13-30(33(28)36(42)44)41-20-18-40(19-21-41)25(3)26-10-7-6-8-11-26/h6-15,22,25,29,37H,16-21H2,1-5H3,(H,38,39)/t25-,29-/m1/s1
InChIKeyYWVDOTZURNLGDE-VAVYLYDRSA-N
XLogP4.63
TPSA137.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.84
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide (CID 58295875) is N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide is COc1ccc([C@@H](CCNS(=O)(=O)c2c(C)n[nH]c2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The InChIKey is YWVDOTZURNLGDE-VAVYLYDRSA-N. The full InChI is InChI=1S/C36H42N6O6S/c1-23-34(24(2)39-38-23)49(45,46)37-17-16-29(27-14-15-31(47-4)32(22-27)48-5)42-35(43)28-12-9-13-30(33(28)36(42)44)41-20-18-40(19-21-41)25(3)26-10-7-6-8-11-26/h6-15,22,25,29,37H,16-21H2,1-5H3,(H,38,39)/t25-,29-/m1/s1.
What are the key properties of N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide has a molecular weight of 686.84 g/mol, XLogP of 4.63, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 58295875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).