(2S)-N-(5-methoxy-2-methylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide

C22H23N3O4S — CID 50897759

IUPAC(2S)-N-(5-methoxy-2-methylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide
SMILESCOc1ccc(C)c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)c1
InChIInChI=1S/C22H23N3O4S/c1-15-10-11-17(29-2)14-18(15)24-22(26)19-8-5-13-25(19)30(27,28)20-9-3-6-16-7-4-12-23-21(16)20/h3-4,6-7,9-12,14,19H,5,8,13H2,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeyGVGXBKHGUARVSG-IBGZPJMESA-N
MW425.51 g/mol
LogP3.34
Rot. Bonds5

About (2S)-N-(5-methoxy-2-methylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide

(2S)-N-(5-methoxy-2-methylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide (PubChem CID 50897759) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is (2S)-N-(5-methoxy-2-methylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(5-methoxy-2-methylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide
PubChem CID50897759
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name(2S)-N-(5-methoxy-2-methylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide
SMILESCOc1ccc(C)c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)c1
InChIInChI=1S/C22H23N3O4S/c1-15-10-11-17(29-2)14-18(15)24-22(26)19-8-5-13-25(19)30(27,28)20-9-3-6-16-7-4-12-23-21(16)20/h3-4,6-7,9-12,14,19H,5,8,13H2,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeyGVGXBKHGUARVSG-IBGZPJMESA-N
XLogP3.34
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-methoxy-2-methylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(5-methoxy-2-methylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide (CID 50897759) is (2S)-N-(5-methoxy-2-methylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(5-methoxy-2-methylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(5-methoxy-2-methylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide is COc1ccc(C)c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)c1.
What is the InChIKey of (2S)-N-(5-methoxy-2-methylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is GVGXBKHGUARVSG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-15-10-11-17(29-2)14-18(15)24-22(26)19-8-5-13-25(19)30(27,28)20-9-3-6-16-7-4-12-23-21(16)20/h3-4,6-7,9-12,14,19H,5,8,13H2,1-2H3,(H,24,26)/t19-/m0/s1.
What are the key properties of (2S)-N-(5-methoxy-2-methylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide?
(2S)-N-(5-methoxy-2-methylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-methoxy-2-methylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 50897759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).