(2S)-4-(benzenesulfonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid

C18H19NO4S — CID 67713235

IUPAC(2S)-4-(benzenesulfonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1C1N[C@H](C(=O)O)CC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19NO4S/c1-12-7-5-6-10-14(12)17-16(11-15(19-17)18(20)21)24(22,23)13-8-3-2-4-9-13/h2-10,15-17,19H,11H2,1H3,(H,20,21)/t15-,16?,17?/m0/s1
InChIKeyGNHHNYCDUKRAKR-GTPINHCMSA-N
MW345.42 g/mol
LogP2.33
Rot. Bonds4

About (2S)-4-(benzenesulfonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid

(2S)-4-(benzenesulfonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 67713235) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is (2S)-4-(benzenesulfonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(benzenesulfonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
PubChem CID67713235
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name(2S)-4-(benzenesulfonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1C1N[C@H](C(=O)O)CC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19NO4S/c1-12-7-5-6-10-14(12)17-16(11-15(19-17)18(20)21)24(22,23)13-8-3-2-4-9-13/h2-10,15-17,19H,11H2,1H3,(H,20,21)/t15-,16?,17?/m0/s1
InChIKeyGNHHNYCDUKRAKR-GTPINHCMSA-N
XLogP2.33
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(benzenesulfonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-(benzenesulfonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid (CID 67713235) is (2S)-4-(benzenesulfonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(benzenesulfonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(benzenesulfonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid is Cc1ccccc1C1N[C@H](C(=O)O)CC1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-4-(benzenesulfonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is GNHHNYCDUKRAKR-GTPINHCMSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-12-7-5-6-10-14(12)17-16(11-15(19-17)18(20)21)24(22,23)13-8-3-2-4-9-13/h2-10,15-17,19H,11H2,1H3,(H,20,21)/t15-,16?,17?/m0/s1.
What are the key properties of (2S)-4-(benzenesulfonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid?
(2S)-4-(benzenesulfonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 345.42 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(benzenesulfonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67713235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).