(3S,4S)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxo-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide

C22H26N2O4S — CID 134416093

IUPAC(3S,4S)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxo-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
SMILESCC(C)c1cccc([C@H]2CN(C)C(=O)[C@@H]2C(=O)Nc2ccccc2S(C)(=O)=O)c1
InChIInChI=1S/C22H26N2O4S/c1-14(2)15-8-7-9-16(12-15)17-13-24(3)22(26)20(17)21(25)23-18-10-5-6-11-19(18)29(4,27)28/h5-12,14,17,20H,13H2,1-4H3,(H,23,25)/t17-,20+/m1/s1
InChIKeyIYSQZLWRFUZOFH-XLIONFOSSA-N
MW414.53 g/mol
LogP3.02
Rot. Bonds5

About (3S,4S)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxo-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide

(3S,4S)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxo-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide (PubChem CID 134416093) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is (3S,4S)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxo-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxo-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
PubChem CID134416093
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name(3S,4S)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxo-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
SMILESCC(C)c1cccc([C@H]2CN(C)C(=O)[C@@H]2C(=O)Nc2ccccc2S(C)(=O)=O)c1
InChIInChI=1S/C22H26N2O4S/c1-14(2)15-8-7-9-16(12-15)17-13-24(3)22(26)20(17)21(25)23-18-10-5-6-11-19(18)29(4,27)28/h5-12,14,17,20H,13H2,1-4H3,(H,23,25)/t17-,20+/m1/s1
InChIKeyIYSQZLWRFUZOFH-XLIONFOSSA-N
XLogP3.02
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxo-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxo-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide (CID 134416093) is (3S,4S)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxo-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxo-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxo-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide is CC(C)c1cccc([C@H]2CN(C)C(=O)[C@@H]2C(=O)Nc2ccccc2S(C)(=O)=O)c1.
What is the InChIKey of (3S,4S)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxo-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is IYSQZLWRFUZOFH-XLIONFOSSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-14(2)15-8-7-9-16(12-15)17-13-24(3)22(26)20(17)21(25)23-18-10-5-6-11-19(18)29(4,27)28/h5-12,14,17,20H,13H2,1-4H3,(H,23,25)/t17-,20+/m1/s1.
What are the key properties of (3S,4S)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxo-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxo-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxo-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 134416093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).