1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylic acid

C20H23NO5S — CID 167880325

IUPAC1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC(C(=O)O)C2c2ccccc2)cc1C
InChIInChI=1S/C20H23NO5S/c1-13-12-18(14(2)11-17(13)26-3)27(24,25)21-10-9-16(20(22)23)19(21)15-7-5-4-6-8-15/h4-8,11-12,16,19H,9-10H2,1-3H3,(H,22,23)
InChIKeyNYKRDTPJUMJSLL-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.15
Rot. Bonds5

About 1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylic acid

1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylic acid (PubChem CID 167880325) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylic acid
PubChem CID167880325
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC(C(=O)O)C2c2ccccc2)cc1C
InChIInChI=1S/C20H23NO5S/c1-13-12-18(14(2)11-17(13)26-3)27(24,25)21-10-9-16(20(22)23)19(21)15-7-5-4-6-8-15/h4-8,11-12,16,19H,9-10H2,1-3H3,(H,22,23)
InChIKeyNYKRDTPJUMJSLL-UHFFFAOYSA-N
XLogP3.15
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylic acid (CID 167880325) is 1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylic acid is COc1cc(C)c(S(=O)(=O)N2CCC(C(=O)O)C2c2ccccc2)cc1C.
What is the InChIKey of 1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is NYKRDTPJUMJSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-13-12-18(14(2)11-17(13)26-3)27(24,25)21-10-9-16(20(22)23)19(21)15-7-5-4-6-8-15/h4-8,11-12,16,19H,9-10H2,1-3H3,(H,22,23).
What are the key properties of 1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylic acid?
1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 389.47 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167880325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).