(2S)-1-[4-(4-methoxyphenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

C18H19NO5S — CID 51715422

IUPAC(2S)-1-[4-(4-methoxyphenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C18H19NO5S/c1-24-15-8-4-13(5-9-15)14-6-10-16(11-7-14)25(22,23)19-12-2-3-17(19)18(20)21/h4-11,17H,2-3,12H2,1H3,(H,20,21)/t17-/m0/s1
InChIKeyHKJZCSFHYGTQEW-KRWDZBQOSA-N
MW361.42 g/mol
LogP2.60
Rot. Bonds5

About (2S)-1-[4-(4-methoxyphenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

(2S)-1-[4-(4-methoxyphenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 51715422) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is (2S)-1-[4-(4-methoxyphenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(4-methoxyphenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID51715422
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name(2S)-1-[4-(4-methoxyphenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C18H19NO5S/c1-24-15-8-4-13(5-9-15)14-6-10-16(11-7-14)25(22,23)19-12-2-3-17(19)18(20)21/h4-11,17H,2-3,12H2,1H3,(H,20,21)/t17-/m0/s1
InChIKeyHKJZCSFHYGTQEW-KRWDZBQOSA-N
XLogP2.60
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(4-methoxyphenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(4-methoxyphenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 51715422) is (2S)-1-[4-(4-methoxyphenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(4-methoxyphenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(4-methoxyphenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is COc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-1-[4-(4-methoxyphenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is HKJZCSFHYGTQEW-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-24-15-8-4-13(5-9-15)14-6-10-16(11-7-14)25(22,23)19-12-2-3-17(19)18(20)21/h4-11,17H,2-3,12H2,1H3,(H,20,21)/t17-/m0/s1.
What are the key properties of (2S)-1-[4-(4-methoxyphenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
(2S)-1-[4-(4-methoxyphenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 361.42 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(4-methoxyphenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 51715422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).