methyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]pyrrolidin-1-yl]benzoate

C30H33N3O8S2 — CID 25046236

IUPACmethyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N(CCc3ccc(S(N)(=O)=O)cc3)S(=O)(=O)c3c(C)c(C)cc(C)c3C)C2=O)cc1
InChIInChI=1S/C30H33N3O8S2/c1-18-16-19(2)21(4)28(20(18)3)43(39,40)32(15-14-22-6-12-25(13-7-22)42(31,37)38)26-17-27(34)33(29(26)35)24-10-8-23(9-11-24)30(36)41-5/h6-13,16,26H,14-15,17H2,1-5H3,(H2,31,37,38)
InChIKeyLPDDGEQZLAYXQJ-UHFFFAOYSA-N
MW627.74 g/mol
LogP2.92
Rot. Bonds9

About methyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]pyrrolidin-1-yl]benzoate

methyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]pyrrolidin-1-yl]benzoate (PubChem CID 25046236) has the molecular formula C30H33N3O8S2 and a molecular weight of 627.74 g/mol. Its IUPAC name is methyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]pyrrolidin-1-yl]benzoate
PubChem CID25046236
Molecular FormulaC30H33N3O8S2
Molecular Weight627.74 g/mol
Exact Mass627.17
IUPAC Namemethyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N(CCc3ccc(S(N)(=O)=O)cc3)S(=O)(=O)c3c(C)c(C)cc(C)c3C)C2=O)cc1
InChIInChI=1S/C30H33N3O8S2/c1-18-16-19(2)21(4)28(20(18)3)43(39,40)32(15-14-22-6-12-25(13-7-22)42(31,37)38)26-17-27(34)33(29(26)35)24-10-8-23(9-11-24)30(36)41-5/h6-13,16,26H,14-15,17H2,1-5H3,(H2,31,37,38)
InChIKeyLPDDGEQZLAYXQJ-UHFFFAOYSA-N
XLogP2.92
TPSA161.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.74
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-[2-(3-chlorophenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23914848
methyl 4-[3-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23998527
N-[4-[[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]sulfamoyl]phenyl]acetamide
CID 25039650
ethyl 4-[3-[cyclopropanecarbonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 25043609
[4-[3-[benzenesulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 25038310
4-[3-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25037912
4-[2-[[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-(4-methoxyphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 25034702
N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 25048835
4-[2-[(4-chlorophenyl)sulfonyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]ethyl]benzenesulfonamide
CID 25048801
methyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23801820
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 25038512
ethyl 4-[3-[benzenesulfonyl-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23801832

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]pyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]pyrrolidin-1-yl]benzoate (CID 25046236) is methyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]pyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]pyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]pyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)CC(N(CCc3ccc(S(N)(=O)=O)cc3)S(=O)(=O)c3c(C)c(C)cc(C)c3C)C2=O)cc1.
What is the InChIKey of methyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]pyrrolidin-1-yl]benzoate?
The InChIKey is LPDDGEQZLAYXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O8S2/c1-18-16-19(2)21(4)28(20(18)3)43(39,40)32(15-14-22-6-12-25(13-7-22)42(31,37)38)26-17-27(34)33(29(26)35)24-10-8-23(9-11-24)30(36)41-5/h6-13,16,26H,14-15,17H2,1-5H3,(H2,31,37,38).
What are the key properties of methyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]pyrrolidin-1-yl]benzoate?
methyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]pyrrolidin-1-yl]benzoate has a molecular weight of 627.74 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 25046236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).