(2S,4S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

C17H20N2O5S — CID 93483066

IUPAC(2S,4S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)O)cccc12
InChIInChI=1S/C17H20N2O5S/c1-18(2)14-7-3-6-13-12(14)5-4-8-16(13)25(23,24)19-10-11(20)9-15(19)17(21)22/h3-8,11,15,20H,9-10H2,1-2H3,(H,21,22)/t11-,15-/m0/s1
InChIKeyKPMHEEJRFWEAKY-NHYWBVRUSA-N
MW364.42 g/mol
LogP1.11
Rot. Bonds4

About (2S,4S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 93483066) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is (2S,4S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID93483066
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name(2S,4S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)O)cccc12
InChIInChI=1S/C17H20N2O5S/c1-18(2)14-7-3-6-13-12(14)5-4-8-16(13)25(23,24)19-10-11(20)9-15(19)17(21)22/h3-8,11,15,20H,9-10H2,1-2H3,(H,21,22)/t11-,15-/m0/s1
InChIKeyKPMHEEJRFWEAKY-NHYWBVRUSA-N
XLogP1.11
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-(methylsulfamoylmethyl)pyrrolidine-2-carboxylic acid
CID 134350604
1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carboxylic acid
CID 123787937
(2S,4S)-1-(3-chloro-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713710
4-hydroxy-1-(2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43092681
(2S)-4-hydroxy-1-(2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 61144403
(2R)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carboxylate
CID 6921745
(2S,4S)-1-(2-cyano-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712507
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 4071729
(2R,4R)-1-(2,6-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999632
N,N-dimethyl-5-(4-nitrosopiperazin-1-yl)sulfonylnaphthalen-1-amine
CID 10383124
(2R,4R)-4-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 79000325
N-[(3S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 58656156

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 93483066) is (2S,4S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is CN(C)c1cccc2c(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)O)cccc12.
What is the InChIKey of (2S,4S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is KPMHEEJRFWEAKY-NHYWBVRUSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-18(2)14-7-3-6-13-12(14)5-4-8-16(13)25(23,24)19-10-11(20)9-15(19)17(21)22/h3-8,11,15,20H,9-10H2,1-2H3,(H,21,22)/t11-,15-/m0/s1.
What are the key properties of (2S,4S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 364.42 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 93483066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).