(2S)-N-(1,3-dioxoisoindol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

C20H19N3O5S — CID 40894563

IUPAC(2S)-N-(1,3-dioxoisoindol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1
InChIInChI=1S/C20H19N3O5S/c1-12-4-7-14(8-5-12)29(27,28)23-10-2-3-17(23)20(26)21-13-6-9-15-16(11-13)19(25)22-18(15)24/h4-9,11,17H,2-3,10H2,1H3,(H,21,26)(H,22,24,25)/t17-/m0/s1
InChIKeyYMMXHBHLQBWQLJ-KRWDZBQOSA-N
MW413.46 g/mol
LogP1.67
Rot. Bonds4

About (2S)-N-(1,3-dioxoisoindol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-(1,3-dioxoisoindol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 40894563) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is (2S)-N-(1,3-dioxoisoindol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1,3-dioxoisoindol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID40894563
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name(2S)-N-(1,3-dioxoisoindol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1
InChIInChI=1S/C20H19N3O5S/c1-12-4-7-14(8-5-12)29(27,28)23-10-2-3-17(23)20(26)21-13-6-9-15-16(11-13)19(25)22-18(15)24/h4-9,11,17H,2-3,10H2,1H3,(H,21,26)(H,22,24,25)/t17-/m0/s1
InChIKeyYMMXHBHLQBWQLJ-KRWDZBQOSA-N
XLogP1.67
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 16827882
(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(1,3-dioxoisoindol-5-yl)pyrrolidine-2-carboxamide
CID 25303397
(2R)-1-(4-methoxyphenyl)sulfonyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)pyrrolidine-2-carboxamide
CID 40924039
(2S)-1-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-2-carboxamide
CID 25408726
(2S)-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8744138
(2S)-1-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-2-carboxamide
CID 92887637
(2R)-N-(4-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8701358
N-(3-acetylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827874
N-(1,3-dioxoisoindol-5-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826406
1-(4-methylphenyl)sulfonyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide
CID 55335881
(2R)-N-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40894588

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-dioxoisoindol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(1,3-dioxoisoindol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 40894563) is (2S)-N-(1,3-dioxoisoindol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(1,3-dioxoisoindol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(1,3-dioxoisoindol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1.
What is the InChIKey of (2S)-N-(1,3-dioxoisoindol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is YMMXHBHLQBWQLJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-12-4-7-14(8-5-12)29(27,28)23-10-2-3-17(23)20(26)21-13-6-9-15-16(11-13)19(25)22-18(15)24/h4-9,11,17H,2-3,10H2,1H3,(H,21,26)(H,22,24,25)/t17-/m0/s1.
What are the key properties of (2S)-N-(1,3-dioxoisoindol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-(1,3-dioxoisoindol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 413.46 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-dioxoisoindol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 40894563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).