N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide

C24H20BrFN2O5S — CID 23970658

IUPACN-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C24H20BrFN2O5S/c1-33-20-10-12-21(13-11-20)34(31,32)27(15-16-2-6-18(26)7-3-16)22-14-23(29)28(24(22)30)19-8-4-17(25)5-9-19/h2-13,22H,14-15H2,1H3
InChIKeyFWGMLCVPHUDVCF-UHFFFAOYSA-N
MW547.40 g/mol
LogP4.12
Rot. Bonds7

About N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide

N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide (PubChem CID 23970658) has the molecular formula C24H20BrFN2O5S and a molecular weight of 547.40 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
PubChem CID23970658
Molecular FormulaC24H20BrFN2O5S
Molecular Weight547.40 g/mol
Exact Mass546.03
IUPAC NameN-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C24H20BrFN2O5S/c1-33-20-10-12-21(13-11-20)34(31,32)27(15-16-2-6-18(26)7-3-16)22-14-23(29)28(24(22)30)19-8-4-17(25)5-9-19/h2-13,22H,14-15H2,1H3
InChIKeyFWGMLCVPHUDVCF-UHFFFAOYSA-N
XLogP4.12
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.40
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23801820
4-bromo-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 23830634
N-benzyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23772824
4-fluoro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 23859152
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)-4-methoxybenzenesulfonamide
CID 23998468
N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-4-methoxy-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 23830636
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23772820
4-[3-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25036315
N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 23942840
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-methyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 23998488
methyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23914837
N-[(2-chlorophenyl)methyl]-4-methoxy-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23772798

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide (CID 23970658) is N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide?
The InChIKey is FWGMLCVPHUDVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrFN2O5S/c1-33-20-10-12-21(13-11-20)34(31,32)27(15-16-2-6-18(26)7-3-16)22-14-23(29)28(24(22)30)19-8-4-17(25)5-9-19/h2-13,22H,14-15H2,1H3.
What are the key properties of N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide?
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide has a molecular weight of 547.40 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 23970658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).