(2S)-N-(4-methoxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide

C21H21N3O4S — CID 25102712

IUPAC(2S)-N-(4-methoxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C21H21N3O4S/c1-28-17-11-9-16(10-12-17)23-21(25)18-7-4-14-24(18)29(26,27)19-8-2-5-15-6-3-13-22-20(15)19/h2-3,5-6,8-13,18H,4,7,14H2,1H3,(H,23,25)/t18-/m0/s1
InChIKeyINCLOFXHGXWKPI-SFHVURJKSA-N
MW411.48 g/mol
LogP3.04
Rot. Bonds5

About (2S)-N-(4-methoxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide

(2S)-N-(4-methoxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide (PubChem CID 25102712) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is (2S)-N-(4-methoxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-methoxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide
PubChem CID25102712
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name(2S)-N-(4-methoxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C21H21N3O4S/c1-28-17-11-9-16(10-12-17)23-21(25)18-7-4-14-24(18)29(26,27)19-8-2-5-15-6-3-13-22-20(15)19/h2-3,5-6,8-13,18H,4,7,14H2,1H3,(H,23,25)/t18-/m0/s1
InChIKeyINCLOFXHGXWKPI-SFHVURJKSA-N
XLogP3.04
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methoxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-methoxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide (CID 25102712) is (2S)-N-(4-methoxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-methoxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-methoxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide is COc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)cc1.
What is the InChIKey of (2S)-N-(4-methoxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is INCLOFXHGXWKPI-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-28-17-11-9-16(10-12-17)23-21(25)18-7-4-14-24(18)29(26,27)19-8-2-5-15-6-3-13-22-20(15)19/h2-3,5-6,8-13,18H,4,7,14H2,1H3,(H,23,25)/t18-/m0/s1.
What are the key properties of (2S)-N-(4-methoxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide?
(2S)-N-(4-methoxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-methoxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 25102712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).