(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carboxylic acid

C17H20N2O4S — CID 688442

IUPAC(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)N3CCC[C@H]3C(=O)O)cccc12
InChIInChI=1S/C17H20N2O4S/c1-18(2)14-8-3-7-13-12(14)6-4-10-16(13)24(22,23)19-11-5-9-15(19)17(20)21/h3-4,6-8,10,15H,5,9,11H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeyZHJIWURDCGMVQE-HNNXBMFYSA-N
MW348.42 g/mol
LogP2.14
Rot. Bonds4

About (2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carboxylic acid

(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 688442) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is (2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID688442
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)N3CCC[C@H]3C(=O)O)cccc12
InChIInChI=1S/C17H20N2O4S/c1-18(2)14-8-3-7-13-12(14)6-4-10-16(13)24(22,23)19-11-5-9-15(19)17(20)21/h3-4,6-8,10,15H,5,9,11H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeyZHJIWURDCGMVQE-HNNXBMFYSA-N
XLogP2.14
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carboxylic acid (CID 688442) is (2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carboxylic acid is CN(C)c1cccc2c(S(=O)(=O)N3CCC[C@H]3C(=O)O)cccc12.
What is the InChIKey of (2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is ZHJIWURDCGMVQE-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-18(2)14-8-3-7-13-12(14)6-4-10-16(13)24(22,23)19-11-5-9-15(19)17(20)21/h3-4,6-8,10,15H,5,9,11H2,1-2H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carboxylic acid?
(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 348.42 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 688442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).