(2S)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

C21H25N3O5S2 — CID 42486342

IUPAC(2S)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1
InChIInChI=1S/C21H25N3O5S2/c1-16-5-11-19(12-6-16)31(28,29)24-13-2-4-20(24)21(25)22-17-7-9-18(10-8-17)23-14-3-15-30(23,26)27/h5-12,20H,2-4,13-15H2,1H3,(H,22,25)/t20-/m0/s1
InChIKeyTYUVLMBKORFDOF-FQEVSTJZSA-N
MW463.58 g/mol
LogP2.33
Rot. Bonds5

About (2S)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 42486342) has the molecular formula C21H25N3O5S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is (2S)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID42486342
Molecular FormulaC21H25N3O5S2
Molecular Weight463.58 g/mol
Exact Mass463.12
IUPAC Name(2S)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1
InChIInChI=1S/C21H25N3O5S2/c1-16-5-11-19(12-6-16)31(28,29)24-13-2-4-20(24)21(25)22-17-7-9-18(10-8-17)23-14-3-15-30(23,26)27/h5-12,20H,2-4,13-15H2,1H3,(H,22,25)/t20-/m0/s1
InChIKeyTYUVLMBKORFDOF-FQEVSTJZSA-N
XLogP2.33
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
(2S)-1-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-2-carboxamide
CID 25408726
1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 16827882
(2R)-N-(4-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8701358
1-(4-methylphenyl)sulfonyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide
CID 55335881
(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
N-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 4534701
(2S)-N-[4-[methoxy(methyl)sulfamoyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 55943643
1-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)pyrrolidine-2-carboxamide
CID 16924892
N-(3-acetylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827874
(2S)-N-(1,3-dioxoisoindol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40894563

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 42486342) is (2S)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1.
What is the InChIKey of (2S)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is TYUVLMBKORFDOF-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H25N3O5S2/c1-16-5-11-19(12-6-16)31(28,29)24-13-2-4-20(24)21(25)22-17-7-9-18(10-8-17)23-14-3-15-30(23,26)27/h5-12,20H,2-4,13-15H2,1H3,(H,22,25)/t20-/m0/s1.
What are the key properties of (2S)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 463.58 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 42486342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).