4-[(E)-[(2R)-2-(3-ethoxy-4-hydroxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide

C25H30N2O8S — CID 98376403

IUPAC4-[(E)-[(2R)-2-(3-ethoxy-4-hydroxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
SMILESCCOc1cc([C@@H]2/C(=C(\O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCOC)ccc1O
InChIInChI=1S/C25H30N2O8S/c1-5-35-20-15-17(9-12-19(20)28)22-21(24(30)25(31)27(22)13-6-14-34-4)23(29)16-7-10-18(11-8-16)36(32,33)26(2)3/h7-12,15,22,28-29H,5-6,13-14H2,1-4H3/b23-21+/t22-/m1/s1
InChIKeyRCGJDAPAUIZFSM-HOGKFDNTSA-N
MW518.59 g/mol
LogP2.50
Rot. Bonds10

About 4-[(E)-[(2R)-2-(3-ethoxy-4-hydroxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide

4-[(E)-[(2R)-2-(3-ethoxy-4-hydroxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 98376403) has the molecular formula C25H30N2O8S and a molecular weight of 518.59 g/mol. Its IUPAC name is 4-[(E)-[(2R)-2-(3-ethoxy-4-hydroxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-[(2R)-2-(3-ethoxy-4-hydroxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
PubChem CID98376403
Molecular FormulaC25H30N2O8S
Molecular Weight518.59 g/mol
Exact Mass518.17
IUPAC Name4-[(E)-[(2R)-2-(3-ethoxy-4-hydroxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
SMILESCCOc1cc([C@@H]2/C(=C(\O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCOC)ccc1O
InChIInChI=1S/C25H30N2O8S/c1-5-35-20-15-17(9-12-19(20)28)22-21(24(30)25(31)27(22)13-6-14-34-4)23(29)16-7-10-18(11-8-16)36(32,33)26(2)3/h7-12,15,22,28-29H,5-6,13-14H2,1-4H3/b23-21+/t22-/m1/s1
InChIKeyRCGJDAPAUIZFSM-HOGKFDNTSA-N
XLogP2.50
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 4890828
4-[(E)-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 98376257
5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 5171043
(4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98376437
4-[hydroxy-[(2S)-1-(3-methoxypropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 27572382
4-[(E)-[(2S)-2-(4-fluorophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 98382719
4-[(Z)-hydroxy-[2-(4-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 6230177
4-[(E)-[(2R)-2-(4-bromophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 98327798
(5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7371750
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108585337
4-[[2-(3-bromophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 3894870
(4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6168461

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(2R)-2-(3-ethoxy-4-hydroxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[(E)-[(2R)-2-(3-ethoxy-4-hydroxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide (CID 98376403) is 4-[(E)-[(2R)-2-(3-ethoxy-4-hydroxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[(E)-[(2R)-2-(3-ethoxy-4-hydroxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[(E)-[(2R)-2-(3-ethoxy-4-hydroxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide is CCOc1cc([C@@H]2/C(=C(\O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCOC)ccc1O.
What is the InChIKey of 4-[(E)-[(2R)-2-(3-ethoxy-4-hydroxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is RCGJDAPAUIZFSM-HOGKFDNTSA-N. The full InChI is InChI=1S/C25H30N2O8S/c1-5-35-20-15-17(9-12-19(20)28)22-21(24(30)25(31)27(22)13-6-14-34-4)23(29)16-7-10-18(11-8-16)36(32,33)26(2)3/h7-12,15,22,28-29H,5-6,13-14H2,1-4H3/b23-21+/t22-/m1/s1.
What are the key properties of 4-[(E)-[(2R)-2-(3-ethoxy-4-hydroxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?
4-[(E)-[(2R)-2-(3-ethoxy-4-hydroxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 518.59 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(2R)-2-(3-ethoxy-4-hydroxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 98376403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).