N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide

C28H28FN3O7S — CID 23743594

IUPACN-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCOc1ccc(CCN(C2CC(=O)N(c3ccc(NC(C)=O)cc3)C2=O)S(=O)(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C28H28FN3O7S/c1-18(33)30-21-7-9-22(10-8-21)32-27(34)17-24(28(32)35)31(40(36,37)23-11-5-20(29)6-12-23)15-14-19-4-13-25(38-2)26(16-19)39-3/h4-13,16,24H,14-15,17H2,1-3H3,(H,30,33)
InChIKeyXZLIKHRKZSYUMP-UHFFFAOYSA-N
MW569.61 g/mol
LogP3.37
Rot. Bonds10

About N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide

N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 23743594) has the molecular formula C28H28FN3O7S and a molecular weight of 569.61 g/mol. Its IUPAC name is N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
PubChem CID23743594
Molecular FormulaC28H28FN3O7S
Molecular Weight569.61 g/mol
Exact Mass569.16
IUPAC NameN-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCOc1ccc(CCN(C2CC(=O)N(c3ccc(NC(C)=O)cc3)C2=O)S(=O)(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C28H28FN3O7S/c1-18(33)30-21-7-9-22(10-8-21)32-27(34)17-24(28(32)35)31(40(36,37)23-11-5-20(29)6-12-23)15-14-19-4-13-25(38-2)26(16-19)39-3/h4-13,16,24H,14-15,17H2,1-3H3,(H,30,33)
InChIKeyXZLIKHRKZSYUMP-UHFFFAOYSA-N
XLogP3.37
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.61
LogP ≤ 53.37
H-Bond Donors ≤ 51
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-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23772820
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23942732
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-[4-[[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]sulfamoyl]phenyl]acetamide
CID 25039650
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 23998874
N-[4-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)sulfamoyl]phenyl]acetamide
CID 23970660
N-[4-[3-[(4-acetamidophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 23830681
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]urea
CID 4637024
ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 3540175
N-[4-[3-[(4-fluorophenyl)sulfonyl-(furan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 23743595

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 23743594) is N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide is COc1ccc(CCN(C2CC(=O)N(c3ccc(NC(C)=O)cc3)C2=O)S(=O)(=O)c2ccc(F)cc2)cc1OC.
What is the InChIKey of N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The InChIKey is XZLIKHRKZSYUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O7S/c1-18(33)30-21-7-9-22(10-8-21)32-27(34)17-24(28(32)35)31(40(36,37)23-11-5-20(29)6-12-23)15-14-19-4-13-25(38-2)26(16-19)39-3/h4-13,16,24H,14-15,17H2,1-3H3,(H,30,33).
What are the key properties of N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 569.61 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 23743594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).