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

C26H24FIN2O6S — CID 23942732

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
SMILESCOc1ccc(CCN(C2CC(=O)N(c3ccc(I)cc3)C2=O)S(=O)(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C26H24FIN2O6S/c1-35-23-12-3-17(15-24(23)36-2)13-14-29(37(33,34)21-10-4-18(27)5-11-21)22-16-25(31)30(26(22)32)20-8-6-19(28)7-9-20/h3-12,15,22H,13-14,16H2,1-2H3
InChIKeySVYDUDXXALKZBH-UHFFFAOYSA-N
MW638.46 g/mol
LogP4.01
Rot. Bonds9

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide (PubChem CID 23942732) has the molecular formula C26H24FIN2O6S and a molecular weight of 638.46 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
PubChem CID23942732
Molecular FormulaC26H24FIN2O6S
Molecular Weight638.46 g/mol
Exact Mass638.04
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
SMILESCOc1ccc(CCN(C2CC(=O)N(c3ccc(I)cc3)C2=O)S(=O)(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C26H24FIN2O6S/c1-35-23-12-3-17(15-24(23)36-2)13-14-29(37(33,34)21-10-4-18(27)5-11-21)22-16-25(31)30(26(22)32)20-8-6-19(28)7-9-20/h3-12,15,22H,13-14,16H2,1-2H3
InChIKeySVYDUDXXALKZBH-UHFFFAOYSA-N
XLogP4.01
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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]-4-fluoro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23772820
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-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23772801
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-(cyclohexen-1-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 23801804
2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 23802080
4-fluoro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 23859152
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluoro-N-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
CID 51459921
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 23970658

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide (CID 23942732) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide is COc1ccc(CCN(C2CC(=O)N(c3ccc(I)cc3)C2=O)S(=O)(=O)c2ccc(F)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is SVYDUDXXALKZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FIN2O6S/c1-35-23-12-3-17(15-24(23)36-2)13-14-29(37(33,34)21-10-4-18(27)5-11-21)22-16-25(31)30(26(22)32)20-8-6-19(28)7-9-20/h3-12,15,22H,13-14,16H2,1-2H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 638.46 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 23942732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).