[4-(dimethylsulfamoyl)phenyl]-[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

C26H30FN3O6S — CID 4916623

IUPAC[4-(dimethylsulfamoyl)phenyl]-[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESCN(C)S(=O)(=O)c1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C26H30FN3O6S/c1-28(2)37(34,35)21-10-6-19(7-11-21)24(31)22-23(18-4-8-20(27)9-5-18)30(26(33)25(22)32)13-3-12-29-14-16-36-17-15-29/h4-11,23,31H,3,12-17H2,1-2H3
InChIKeyHFWICRKQNUQMMJ-UHFFFAOYSA-N
MW531.61 g/mol
LogP-0.39
Rot. Bonds8

About [4-(dimethylsulfamoyl)phenyl]-[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

[4-(dimethylsulfamoyl)phenyl]-[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 4916623) has the molecular formula C26H30FN3O6S and a molecular weight of 531.61 g/mol. Its IUPAC name is [4-(dimethylsulfamoyl)phenyl]-[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name[4-(dimethylsulfamoyl)phenyl]-[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
PubChem CID4916623
Molecular FormulaC26H30FN3O6S
Molecular Weight531.61 g/mol
Exact Mass531.18
IUPAC Name[4-(dimethylsulfamoyl)phenyl]-[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESCN(C)S(=O)(=O)c1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C26H30FN3O6S/c1-28(2)37(34,35)21-10-6-19(7-11-21)24(31)22-23(18-4-8-20(27)9-5-18)30(26(33)25(22)32)13-3-12-29-14-16-36-17-15-29/h4-11,23,31H,3,12-17H2,1-2H3
InChIKeyHFWICRKQNUQMMJ-UHFFFAOYSA-N
XLogP-0.39
TPSA111.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-(dimethylsulfamoyl)phenyl]-[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate with MolForge

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

Launch Full Analysis

Related Compounds

(E)-[2-(4-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(dimethylsulfamoyl)phenyl]methanolate
CID 6376539
[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 4976756
(4-methylphenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3954687
[4-(dimethylsulfamoyl)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]methanolate
CID 3320086
(E)-(4-bromophenyl)-[2-(4-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6269925
(E)-(4-chlorophenyl)-[2-[4-(dimethylamino)phenyl]-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6153312
(4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
CID 4598804
(E)-[2-(3,4-diethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 6059109
(E)-(4-ethoxyphenyl)-[2-(4-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6152732
(4-chlorophenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3504356
[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate
CID 3906542
(4-methylphenyl)-[2-(4-methylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 5036226

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylsulfamoyl)phenyl]-[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The IUPAC name of [4-(dimethylsulfamoyl)phenyl]-[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 4916623) is [4-(dimethylsulfamoyl)phenyl]-[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for [4-(dimethylsulfamoyl)phenyl]-[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The canonical SMILES for [4-(dimethylsulfamoyl)phenyl]-[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is CN(C)S(=O)(=O)c1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2ccc(F)cc2)cc1.
What is the InChIKey of [4-(dimethylsulfamoyl)phenyl]-[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The InChIKey is HFWICRKQNUQMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O6S/c1-28(2)37(34,35)21-10-6-19(7-11-21)24(31)22-23(18-4-8-20(27)9-5-18)30(26(33)25(22)32)13-3-12-29-14-16-36-17-15-29/h4-11,23,31H,3,12-17H2,1-2H3.
What are the key properties of [4-(dimethylsulfamoyl)phenyl]-[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
[4-(dimethylsulfamoyl)phenyl]-[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 531.61 g/mol, XLogP of -0.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylsulfamoyl)phenyl]-[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 4916623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).