[4-[3-[benzenesulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

C26H25N3O8S2 — CID 25038310

IUPAC[4-[3-[benzenesulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)CC(N(CCc3ccc(S(N)(=O)=O)cc3)S(=O)(=O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H25N3O8S2/c1-18(30)37-21-11-9-20(10-12-21)29-25(31)17-24(26(29)32)28(39(35,36)23-5-3-2-4-6-23)16-15-19-7-13-22(14-8-19)38(27,33)34/h2-14,24H,15-17H2,1H3,(H2,27,33,34)
InChIKeyXPEBUJWXVFJDSW-UHFFFAOYSA-N
MW571.63 g/mol
LogP1.82
Rot. Bonds9

About [4-[3-[benzenesulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

[4-[3-[benzenesulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (PubChem CID 25038310) has the molecular formula C26H25N3O8S2 and a molecular weight of 571.63 g/mol. Its IUPAC name is [4-[3-[benzenesulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-[benzenesulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
PubChem CID25038310
Molecular FormulaC26H25N3O8S2
Molecular Weight571.63 g/mol
Exact Mass571.11
IUPAC Name[4-[3-[benzenesulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)CC(N(CCc3ccc(S(N)(=O)=O)cc3)S(=O)(=O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H25N3O8S2/c1-18(30)37-21-11-9-20(10-12-21)29-25(31)17-24(26(29)32)28(39(35,36)23-5-3-2-4-6-23)16-15-19-7-13-22(14-8-19)38(27,33)34/h2-14,24H,15-17H2,1H3,(H2,27,33,34)
InChIKeyXPEBUJWXVFJDSW-UHFFFAOYSA-N
XLogP1.82
TPSA161.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.63
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25037912
4-[2-[(4-chlorophenyl)sulfonyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]ethyl]benzenesulfonamide
CID 25048801
N-[4-[[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]sulfamoyl]phenyl]acetamide
CID 25039650
4-[2-[[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-(4-methoxyphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 25034702
4-[3-[benzenesulfonyl-[2-(cyclohexen-1-yl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25043592
4-[3-[benzenesulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25042087
4-[3-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25036315
[4-[3-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23886802
N-[4-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)sulfamoyl]phenyl]acetamide
CID 23970660
4-fluoro-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)benzenesulfonamide
CID 23998649
methyl 4-[3-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23998527
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 23859022

Frequently Asked Questions

What is the IUPAC name of [4-[3-[benzenesulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The IUPAC name of [4-[3-[benzenesulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (CID 25038310) is [4-[3-[benzenesulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.
What is the SMILES notation for [4-[3-[benzenesulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The canonical SMILES for [4-[3-[benzenesulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)CC(N(CCc3ccc(S(N)(=O)=O)cc3)S(=O)(=O)c3ccccc3)C2=O)cc1.
What is the InChIKey of [4-[3-[benzenesulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The InChIKey is XPEBUJWXVFJDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O8S2/c1-18(30)37-21-11-9-20(10-12-21)29-25(31)17-24(26(29)32)28(39(35,36)23-5-3-2-4-6-23)16-15-19-7-13-22(14-8-19)38(27,33)34/h2-14,24H,15-17H2,1H3,(H2,27,33,34).
What are the key properties of [4-[3-[benzenesulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
[4-[3-[benzenesulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate has a molecular weight of 571.63 g/mol, XLogP of 1.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[benzenesulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is sourced from PubChem (CID 25038310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).