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

C24H31N3O5S — CID 3116100

IUPAC4-[2-[[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide
SMILESCCCCCCOc1ccc(N2C(=O)CC(NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIInChI=1S/C24H31N3O5S/c1-2-3-4-5-16-32-20-10-8-19(9-11-20)27-23(28)17-22(24(27)29)26-15-14-18-6-12-21(13-7-18)33(25,30)31/h6-13,22,26H,2-5,14-17H2,1H3,(H2,25,30,31)
InChIKeyRQATUKFWGOJNSF-UHFFFAOYSA-N
MW473.60 g/mol
LogP2.76
Rot. Bonds12

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

4-[2-[[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide (PubChem CID 3116100) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is 4-[2-[[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide
PubChem CID3116100
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name4-[2-[[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide
SMILESCCCCCCOc1ccc(N2C(=O)CC(NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIInChI=1S/C24H31N3O5S/c1-2-3-4-5-16-32-20-10-8-19(9-11-20)27-23(28)17-22(24(27)29)26-15-14-18-6-12-21(13-7-18)33(25,30)31/h6-13,22,26H,2-5,14-17H2,1H3,(H2,25,30,31)
InChIKeyRQATUKFWGOJNSF-UHFFFAOYSA-N
XLogP2.76
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.76
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide (CID 3116100) is 4-[2-[[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide is CCCCCCOc1ccc(N2C(=O)CC(NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1.
What is the InChIKey of 4-[2-[[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is RQATUKFWGOJNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-2-3-4-5-16-32-20-10-8-19(9-11-20)27-23(28)17-22(24(27)29)26-15-14-18-6-12-21(13-7-18)33(25,30)31/h6-13,22,26H,2-5,14-17H2,1H3,(H2,25,30,31).
What are the key properties of 4-[2-[[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide?
4-[2-[[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 473.60 g/mol, XLogP of 2.76, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 3116100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).