(2R,3R)-1-(4-methoxyphenyl)sulfonyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol

C17H20N2O4S — CID 124799679

IUPAC(2R,3R)-1-(4-methoxyphenyl)sulfonyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol
SMILESCOc1ccc(S(=O)(=O)N2CC[C@@H](O)[C@H]2Cc2ccncc2)cc1
InChIInChI=1S/C17H20N2O4S/c1-23-14-2-4-15(5-3-14)24(21,22)19-11-8-17(20)16(19)12-13-6-9-18-10-7-13/h2-7,9-10,16-17,20H,8,11-12H2,1H3/t16-,17-/m1/s1
InChIKeyQTUKKBZJVQMRRZ-IAGOWNOFSA-N
MW348.42 g/mol
LogP1.46
Rot. Bonds5

About (2R,3R)-1-(4-methoxyphenyl)sulfonyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol

(2R,3R)-1-(4-methoxyphenyl)sulfonyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol (PubChem CID 124799679) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is (2R,3R)-1-(4-methoxyphenyl)sulfonyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(2R,3R)-1-(4-methoxyphenyl)sulfonyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol
PubChem CID124799679
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name(2R,3R)-1-(4-methoxyphenyl)sulfonyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol
SMILESCOc1ccc(S(=O)(=O)N2CC[C@@H](O)[C@H]2Cc2ccncc2)cc1
InChIInChI=1S/C17H20N2O4S/c1-23-14-2-4-15(5-3-14)24(21,22)19-11-8-17(20)16(19)12-13-6-9-18-10-7-13/h2-7,9-10,16-17,20H,8,11-12H2,1H3/t16-,17-/m1/s1
InChIKeyQTUKKBZJVQMRRZ-IAGOWNOFSA-N
XLogP1.46
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-2-benzyl-1-(4-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 97470421
(2S,3S)-1-(benzenesulfonyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol
CID 97470516
(2S,3S)-1-[(4-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 155860599
[(2R,3S)-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine
CID 124677567
1-(4-methoxyphenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422053
(2S,3S)-2-benzyl-1-thiophen-2-ylsulfonylpyrrolidin-3-ol
CID 97470418
2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine
CID 110429014
1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742444
2-(butoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 71037189
(2R,5R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 1294264
cyclopropyl-[(2S,3R)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 97470356
2-(bromomethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 80676501

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-(4-methoxyphenyl)sulfonyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (2R,3R)-1-(4-methoxyphenyl)sulfonyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol (CID 124799679) is (2R,3R)-1-(4-methoxyphenyl)sulfonyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (2R,3R)-1-(4-methoxyphenyl)sulfonyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (2R,3R)-1-(4-methoxyphenyl)sulfonyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol is COc1ccc(S(=O)(=O)N2CC[C@@H](O)[C@H]2Cc2ccncc2)cc1.
What is the InChIKey of (2R,3R)-1-(4-methoxyphenyl)sulfonyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
The InChIKey is QTUKKBZJVQMRRZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-23-14-2-4-15(5-3-14)24(21,22)19-11-8-17(20)16(19)12-13-6-9-18-10-7-13/h2-7,9-10,16-17,20H,8,11-12H2,1H3/t16-,17-/m1/s1.
What are the key properties of (2R,3R)-1-(4-methoxyphenyl)sulfonyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
(2R,3R)-1-(4-methoxyphenyl)sulfonyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol has a molecular weight of 348.42 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-(4-methoxyphenyl)sulfonyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 124799679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).