1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carboxylic acid

C18H19NO4S — CID 18509047

IUPAC1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(c3ccccc3)C2C(=O)O)cc1
InChIInChI=1S/C18H19NO4S/c1-13-7-9-15(10-8-13)24(22,23)19-12-11-16(17(19)18(20)21)14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3,(H,20,21)
InChIKeyPIRXUBXPDYOLBL-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.63
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carboxylic acid

1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carboxylic acid (PubChem CID 18509047) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carboxylic acid
PubChem CID18509047
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(c3ccccc3)C2C(=O)O)cc1
InChIInChI=1S/C18H19NO4S/c1-13-7-9-15(10-8-13)24(22,23)19-12-11-16(17(19)18(20)21)14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3,(H,20,21)
InChIKeyPIRXUBXPDYOLBL-UHFFFAOYSA-N
XLogP2.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carboxylic acid (CID 18509047) is 1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCC(c3ccccc3)C2C(=O)O)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is PIRXUBXPDYOLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-13-7-9-15(10-8-13)24(22,23)19-12-11-16(17(19)18(20)21)14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3,(H,20,21).
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carboxylic acid?
1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 345.42 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18509047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).