(2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid

C22H23N3O8S — CID 68993872

IUPAC(2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(OC)c(S(=O)(=O)N[C@@H]2C[C@H](CN3C(=O)c4ccccc4C3=O)N(C(=O)O)C2)c1
InChIInChI=1S/C22H23N3O8S/c1-32-15-7-8-18(33-2)19(10-15)34(30,31)23-13-9-14(24(11-13)22(28)29)12-25-20(26)16-5-3-4-6-17(16)21(25)27/h3-8,10,13-14,23H,9,11-12H2,1-2H3,(H,28,29)/t13-,14-/m1/s1
InChIKeyPAMVKILKSRLHDC-ZIAGYGMSSA-N
MW489.51 g/mol
LogP1.40
Rot. Bonds7

About (2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid

(2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid (PubChem CID 68993872) has the molecular formula C22H23N3O8S and a molecular weight of 489.51 g/mol. Its IUPAC name is (2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid
PubChem CID68993872
Molecular FormulaC22H23N3O8S
Molecular Weight489.51 g/mol
Exact Mass489.12
IUPAC Name(2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(OC)c(S(=O)(=O)N[C@@H]2C[C@H](CN3C(=O)c4ccccc4C3=O)N(C(=O)O)C2)c1
InChIInChI=1S/C22H23N3O8S/c1-32-15-7-8-18(33-2)19(10-15)34(30,31)23-13-9-14(24(11-13)22(28)29)12-25-20(26)16-5-3-4-6-17(16)21(25)27/h3-8,10,13-14,23H,9,11-12H2,1-2H3,(H,28,29)/t13-,14-/m1/s1
InChIKeyPAMVKILKSRLHDC-ZIAGYGMSSA-N
XLogP1.40
TPSA142.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(phenoxycarbonylamino)methyl]pyrrolidine-1-carboxylic acid
CID 68993558
[1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methylurea
CID 74406521
1-[[1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)urea
CID 76641173
ethyl 4-[(2,5-dimethoxyphenyl)sulfonylamino]piperidine-1-carboxylate
CID 32944673
2,5-dimethoxy-N-(4-methylcyclohexyl)benzenesulfonamide
CID 17377849
2,5-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 79686260
N-(1-cyclopropylpiperidin-4-yl)-2,5-dimethoxybenzenesulfonamide
CID 18141546
(2R,4R)-2-(aminomethyl)-1-tert-butyl-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-1-ium-1-carboxylic acid
CID 68850296
2,5-dimethoxy-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]benzenesulfonamide
CID 60540087
N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2,5-dimethoxybenzenesulfonamide
CID 16829587
(2S)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 9115180
2,5-dimethoxy-N-(2-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120586052

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid (CID 68993872) is (2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid is COc1ccc(OC)c(S(=O)(=O)N[C@@H]2C[C@H](CN3C(=O)c4ccccc4C3=O)N(C(=O)O)C2)c1.
What is the InChIKey of (2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is PAMVKILKSRLHDC-ZIAGYGMSSA-N. The full InChI is InChI=1S/C22H23N3O8S/c1-32-15-7-8-18(33-2)19(10-15)34(30,31)23-13-9-14(24(11-13)22(28)29)12-25-20(26)16-5-3-4-6-17(16)21(25)27/h3-8,10,13-14,23H,9,11-12H2,1-2H3,(H,28,29)/t13-,14-/m1/s1.
What are the key properties of (2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid?
(2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 489.51 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68993872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).