(2R)-1-(4-methoxyphenyl)sulfonyl-N-(2-methyl-1,3-dioxoisoindol-4-yl)pyrrolidine-2-carboxamide

C21H21N3O6S — CID 40924062

IUPAC(2R)-1-(4-methoxyphenyl)sulfonyl-N-(2-methyl-1,3-dioxoisoindol-4-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2cccc3c2C(=O)N(C)C3=O)cc1
InChIInChI=1S/C21H21N3O6S/c1-23-20(26)15-5-3-6-16(18(15)21(23)27)22-19(25)17-7-4-12-24(17)31(28,29)14-10-8-13(30-2)9-11-14/h3,5-6,8-11,17H,4,7,12H2,1-2H3,(H,22,25)/t17-/m1/s1
InChIKeyTYAFFARJUFWYPD-QGZVFWFLSA-N
MW443.48 g/mol
LogP1.71
Rot. Bonds5

About (2R)-1-(4-methoxyphenyl)sulfonyl-N-(2-methyl-1,3-dioxoisoindol-4-yl)pyrrolidine-2-carboxamide

(2R)-1-(4-methoxyphenyl)sulfonyl-N-(2-methyl-1,3-dioxoisoindol-4-yl)pyrrolidine-2-carboxamide (PubChem CID 40924062) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is (2R)-1-(4-methoxyphenyl)sulfonyl-N-(2-methyl-1,3-dioxoisoindol-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(4-methoxyphenyl)sulfonyl-N-(2-methyl-1,3-dioxoisoindol-4-yl)pyrrolidine-2-carboxamide
PubChem CID40924062
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name(2R)-1-(4-methoxyphenyl)sulfonyl-N-(2-methyl-1,3-dioxoisoindol-4-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2cccc3c2C(=O)N(C)C3=O)cc1
InChIInChI=1S/C21H21N3O6S/c1-23-20(26)15-5-3-6-16(18(15)21(23)27)22-19(25)17-7-4-12-24(17)31(28,29)14-10-8-13(30-2)9-11-14/h3,5-6,8-11,17H,4,7,12H2,1-2H3,(H,22,25)/t17-/m1/s1
InChIKeyTYAFFARJUFWYPD-QGZVFWFLSA-N
XLogP1.71
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methyl-1,3-dioxoisoindol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924891
(2R)-N-(1,3-dioxoisoindol-4-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40924024
(2R)-1-(4-methoxyphenyl)sulfonyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)pyrrolidine-2-carboxamide
CID 40924039
(2R)-1-(4-methoxyphenyl)sulfonyl-N-naphthalen-1-ylpyrrolidine-2-carboxamide
CID 1296474
1-(4-methoxyphenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 16828016
(2S)-N-(2-ethoxyphenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 8926953
N-(9,10-dioxoanthracen-1-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827859
N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827643
(2R)-N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 1468405
(2S)-N-(5-chloro-2-methylphenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 8927392
(2R)-1-(4-fluorophenyl)sulfonyl-N-(3-methoxyphenyl)pyrrolidine-2-carboxamide
CID 1468399
methyl 4-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 1304570

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-methoxyphenyl)sulfonyl-N-(2-methyl-1,3-dioxoisoindol-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(4-methoxyphenyl)sulfonyl-N-(2-methyl-1,3-dioxoisoindol-4-yl)pyrrolidine-2-carboxamide (CID 40924062) is (2R)-1-(4-methoxyphenyl)sulfonyl-N-(2-methyl-1,3-dioxoisoindol-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(4-methoxyphenyl)sulfonyl-N-(2-methyl-1,3-dioxoisoindol-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(4-methoxyphenyl)sulfonyl-N-(2-methyl-1,3-dioxoisoindol-4-yl)pyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2cccc3c2C(=O)N(C)C3=O)cc1.
What is the InChIKey of (2R)-1-(4-methoxyphenyl)sulfonyl-N-(2-methyl-1,3-dioxoisoindol-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is TYAFFARJUFWYPD-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-23-20(26)15-5-3-6-16(18(15)21(23)27)22-19(25)17-7-4-12-24(17)31(28,29)14-10-8-13(30-2)9-11-14/h3,5-6,8-11,17H,4,7,12H2,1-2H3,(H,22,25)/t17-/m1/s1.
What are the key properties of (2R)-1-(4-methoxyphenyl)sulfonyl-N-(2-methyl-1,3-dioxoisoindol-4-yl)pyrrolidine-2-carboxamide?
(2R)-1-(4-methoxyphenyl)sulfonyl-N-(2-methyl-1,3-dioxoisoindol-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-methoxyphenyl)sulfonyl-N-(2-methyl-1,3-dioxoisoindol-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 40924062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).