4-[2-[[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide

C22H27N3O5S — CID 2869088

IUPAC4-[2-[[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide
SMILESCCCCOc1ccc(N2C(=O)CC(NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIInChI=1S/C22H27N3O5S/c1-2-3-14-30-18-8-6-17(7-9-18)25-21(26)15-20(22(25)27)24-13-12-16-4-10-19(11-5-16)31(23,28)29/h4-11,20,24H,2-3,12-15H2,1H3,(H2,23,28,29)
InChIKeyMZENLCXQLTWMKN-UHFFFAOYSA-N
MW445.54 g/mol
LogP1.98
Rot. Bonds10

About 4-[2-[[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide

4-[2-[[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide (PubChem CID 2869088) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 4-[2-[[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide
PubChem CID2869088
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name4-[2-[[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide
SMILESCCCCOc1ccc(N2C(=O)CC(NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIInChI=1S/C22H27N3O5S/c1-2-3-14-30-18-8-6-17(7-9-18)25-21(26)15-20(22(25)27)24-13-12-16-4-10-19(11-5-16)31(23,28)29/h4-11,20,24H,2-3,12-15H2,1H3,(H2,23,28,29)
InChIKeyMZENLCXQLTWMKN-UHFFFAOYSA-N
XLogP1.98
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide
CID 7318799
3-[3-[[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]amino]propylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 4302030
4-[2-[[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide
CID 1420538
4-[2-[[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide
CID 1090820
3-(3-hydroxypropylamino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 3720152
N-[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 3121054
2-[[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile
CID 7013367
phenacyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate
CID 21168678
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate
CID 21171356
3-[3-(4-ethylpiperazin-1-yl)propylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 2936264
(3S)-3-[2-(4-methoxyphenyl)ethylamino]-1-phenylpyrrolidine-2,5-dione
CID 742571
3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 2877150

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide (CID 2869088) is 4-[2-[[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide is CCCCOc1ccc(N2C(=O)CC(NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1.
What is the InChIKey of 4-[2-[[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is MZENLCXQLTWMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-2-3-14-30-18-8-6-17(7-9-18)25-21(26)15-20(22(25)27)24-13-12-16-4-10-19(11-5-16)31(23,28)29/h4-11,20,24H,2-3,12-15H2,1H3,(H2,23,28,29).
What are the key properties of 4-[2-[[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide?
4-[2-[[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 445.54 g/mol, XLogP of 1.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 2869088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).