N-(2-methyl-1,3-dioxoisoindol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

C21H21N3O5S — CID 16924891

IUPACN-(2-methyl-1,3-dioxoisoindol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc3c2C(=O)N(C)C3=O)cc1
InChIInChI=1S/C21H21N3O5S/c1-13-8-10-14(11-9-13)30(28,29)24-12-4-7-17(24)19(25)22-16-6-3-5-15-18(16)21(27)23(2)20(15)26/h3,5-6,8-11,17H,4,7,12H2,1-2H3,(H,22,25)
InChIKeyXSOAIFVBEZWTLU-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.01
Rot. Bonds4

About N-(2-methyl-1,3-dioxoisoindol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

N-(2-methyl-1,3-dioxoisoindol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 16924891) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is N-(2-methyl-1,3-dioxoisoindol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-dioxoisoindol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID16924891
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC NameN-(2-methyl-1,3-dioxoisoindol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc3c2C(=O)N(C)C3=O)cc1
InChIInChI=1S/C21H21N3O5S/c1-13-8-10-14(11-9-13)30(28,29)24-12-4-7-17(24)19(25)22-16-6-3-5-15-18(16)21(27)23(2)20(15)26/h3,5-6,8-11,17H,4,7,12H2,1-2H3,(H,22,25)
InChIKeyXSOAIFVBEZWTLU-UHFFFAOYSA-N
XLogP2.01
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(4-methoxyphenyl)sulfonyl-N-(2-methyl-1,3-dioxoisoindol-4-yl)pyrrolidine-2-carboxamide
CID 40924062
N-(9,10-dioxoanthracen-1-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827859
(2S)-N-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40972131
(2S)-N-[2-(1H-benzimidazol-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40839279
(2R)-N-(1,3-dioxoisoindol-4-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40924024
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
(2S)-N-(3-acetamido-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 24673596
(2R)-1-(4-chlorophenyl)sulfonyl-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide
CID 1143211
(2R)-N-(3-chloro-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 51684558
1-(benzenesulfonyl)-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide
CID 43926596
N-(3-acetylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827874
(2S)-N-(4-bromo-2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 41023465

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-dioxoisoindol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(2-methyl-1,3-dioxoisoindol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 16924891) is N-(2-methyl-1,3-dioxoisoindol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-methyl-1,3-dioxoisoindol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-methyl-1,3-dioxoisoindol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc3c2C(=O)N(C)C3=O)cc1.
What is the InChIKey of N-(2-methyl-1,3-dioxoisoindol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is XSOAIFVBEZWTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-13-8-10-14(11-9-13)30(28,29)24-12-4-7-17(24)19(25)22-16-6-3-5-15-18(16)21(27)23(2)20(15)26/h3,5-6,8-11,17H,4,7,12H2,1-2H3,(H,22,25).
What are the key properties of N-(2-methyl-1,3-dioxoisoindol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
N-(2-methyl-1,3-dioxoisoindol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 427.48 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-dioxoisoindol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 16924891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).