N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide

C27H27FN2O7S — CID 23772820

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
SMILESCOc1ccc(N2C(=O)CC(N(CCc3ccc(OC)c(OC)c3)S(=O)(=O)c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C27H27FN2O7S/c1-35-21-9-7-20(8-10-21)30-26(31)17-23(27(30)32)29(38(33,34)22-11-5-19(28)6-12-22)15-14-18-4-13-24(36-2)25(16-18)37-3/h4-13,16,23H,14-15,17H2,1-3H3
InChIKeyROZVKVCVNJGQIX-UHFFFAOYSA-N
MW542.59 g/mol
LogP3.42
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide (PubChem CID 23772820) has the molecular formula C27H27FN2O7S and a molecular weight of 542.59 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
PubChem CID23772820
Molecular FormulaC27H27FN2O7S
Molecular Weight542.59 g/mol
Exact Mass542.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
SMILESCOc1ccc(N2C(=O)CC(N(CCc3ccc(OC)c(OC)c3)S(=O)(=O)c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C27H27FN2O7S/c1-35-21-9-7-20(8-10-21)30-26(31)17-23(27(30)32)29(38(33,34)22-11-5-19(28)6-12-22)15-14-18-4-13-24(36-2)25(16-18)37-3/h4-13,16,23H,14-15,17H2,1-3H3
InChIKeyROZVKVCVNJGQIX-UHFFFAOYSA-N
XLogP3.42
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23942732
N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 23743594
4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide
CID 23886824
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzenesulfonamide
CID 23830573
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23772801
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 23970658
4-[3-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25037912
4-[2-[[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-(4-methoxyphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 25034702
methyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23801820
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)thiophene-2-sulfonamide
CID 23886722
4-fluoro-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)benzenesulfonamide
CID 23998649
N-[2-(3-chlorophenyl)ethyl]-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 23830691

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide (CID 23772820) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide is COc1ccc(N2C(=O)CC(N(CCc3ccc(OC)c(OC)c3)S(=O)(=O)c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is ROZVKVCVNJGQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O7S/c1-35-21-9-7-20(8-10-21)30-26(31)17-23(27(30)32)29(38(33,34)22-11-5-19(28)6-12-22)15-14-18-4-13-24(36-2)25(16-18)37-3/h4-13,16,23H,14-15,17H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 542.59 g/mol, XLogP of 3.42, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 23772820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).