(2S,4S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylic acid

C18H19NO4S2 — CID 18714246

IUPAC(2S,4S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](Sc3ccccc3)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C18H19NO4S2/c1-13-7-9-16(10-8-13)25(22,23)19-12-15(11-17(19)18(20)21)24-14-5-3-2-4-6-14/h2-10,15,17H,11-12H2,1H3,(H,20,21)/t15-,17-/m0/s1
InChIKeyJXDCRHHELKLEMF-RDJZCZTQSA-N
MW377.49 g/mol
LogP3.00
Rot. Bonds5

About (2S,4S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylic acid

(2S,4S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylic acid (PubChem CID 18714246) has the molecular formula C18H19NO4S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is (2S,4S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylic acid
PubChem CID18714246
Molecular FormulaC18H19NO4S2
Molecular Weight377.49 g/mol
Exact Mass377.08
IUPAC Name(2S,4S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](Sc3ccccc3)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C18H19NO4S2/c1-13-7-9-16(10-8-13)25(22,23)19-12-15(11-17(19)18(20)21)24-14-5-3-2-4-6-14/h2-10,15,17H,11-12H2,1H3,(H,20,21)/t15-,17-/m0/s1
InChIKeyJXDCRHHELKLEMF-RDJZCZTQSA-N
XLogP3.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylate
CID 70017121
(2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 165357520
ethyl (2R,4R)-4-(2,6-dimethylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 102578295
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
1-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid
CID 134070265
methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 91711176
(3S)-3-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 139092648
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(3S,4R,6S)-6-(2-fluorophenyl)-4-(4-methoxyphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155560357
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
1-(4-phenylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 23381612
(2R,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 11869799

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylic acid (CID 18714246) is (2S,4S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylic acid is Cc1ccc(S(=O)(=O)N2C[C@@H](Sc3ccccc3)C[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S,4S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is JXDCRHHELKLEMF-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H19NO4S2/c1-13-7-9-16(10-8-13)25(22,23)19-12-15(11-17(19)18(20)21)24-14-5-3-2-4-6-14/h2-10,15,17H,11-12H2,1H3,(H,20,21)/t15-,17-/m0/s1.
What are the key properties of (2S,4S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
(2S,4S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 377.49 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18714246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).