(2S)-2-(phenylmethoxymethyl)-1-(3-thiophen-2-ylsulfonylphenyl)sulfonylpyrrolidine

C22H23NO5S3 — CID 150243178

IUPAC(2S)-2-(phenylmethoxymethyl)-1-(3-thiophen-2-ylsulfonylphenyl)sulfonylpyrrolidine
SMILESO=S(=O)(c1cccc(S(=O)(=O)N2CCC[C@H]2COCc2ccccc2)c1)c1cccs1
InChIInChI=1S/C22H23NO5S3/c24-30(25,22-12-6-14-29-22)20-10-4-11-21(15-20)31(26,27)23-13-5-9-19(23)17-28-16-18-7-2-1-3-8-18/h1-4,6-8,10-12,14-15,19H,5,9,13,16-17H2/t19-/m0/s1
InChIKeyFXYLGDQCWYZWIX-IBGZPJMESA-N
MW477.63 g/mol
LogP3.95
Rot. Bonds8

About (2S)-2-(phenylmethoxymethyl)-1-(3-thiophen-2-ylsulfonylphenyl)sulfonylpyrrolidine

(2S)-2-(phenylmethoxymethyl)-1-(3-thiophen-2-ylsulfonylphenyl)sulfonylpyrrolidine (PubChem CID 150243178) has the molecular formula C22H23NO5S3 and a molecular weight of 477.63 g/mol. Its IUPAC name is (2S)-2-(phenylmethoxymethyl)-1-(3-thiophen-2-ylsulfonylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name(2S)-2-(phenylmethoxymethyl)-1-(3-thiophen-2-ylsulfonylphenyl)sulfonylpyrrolidine
PubChem CID150243178
Molecular FormulaC22H23NO5S3
Molecular Weight477.63 g/mol
Exact Mass477.07
IUPAC Name(2S)-2-(phenylmethoxymethyl)-1-(3-thiophen-2-ylsulfonylphenyl)sulfonylpyrrolidine
SMILESO=S(=O)(c1cccc(S(=O)(=O)N2CCC[C@H]2COCc2ccccc2)c1)c1cccs1
InChIInChI=1S/C22H23NO5S3/c24-30(25,22-12-6-14-29-22)20-10-4-11-21(15-20)31(26,27)23-13-5-9-19(23)17-28-16-18-7-2-1-3-8-18/h1-4,6-8,10-12,14-15,19H,5,9,13,16-17H2/t19-/m0/s1
InChIKeyFXYLGDQCWYZWIX-IBGZPJMESA-N
XLogP3.95
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3-thiophen-2-ylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 175606970
(2S)-1-(3-chlorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine
CID 141047061
(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanol
CID 61408705
[(2S)-1-[3-[5-(methylaminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol
CID 130358192
5-[3-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile
CID 130344919
2-benzyl-1-(3-chlorophenyl)sulfonylpyrrolidine
CID 24627301
2-(benzenesulfonylmethyl)-1-(3-phenylphenyl)sulfonylpyrrolidine
CID 90587549
1-phenyl-2-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)ethanol
CID 71911232
(3R)-3-(phenylmethoxymethyl)-1-thiophen-2-ylsulfonylpiperazine
CID 70655680
benzyl 1-(3-cyanophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3695394
(2S)-2-(methoxymethyl)-1-(4-phenylphenyl)sulfonylpyrrolidine
CID 74224270
(2S,3S)-1-[3-(methoxymethyl)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105060

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(phenylmethoxymethyl)-1-(3-thiophen-2-ylsulfonylphenyl)sulfonylpyrrolidine?
The IUPAC name of (2S)-2-(phenylmethoxymethyl)-1-(3-thiophen-2-ylsulfonylphenyl)sulfonylpyrrolidine (CID 150243178) is (2S)-2-(phenylmethoxymethyl)-1-(3-thiophen-2-ylsulfonylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for (2S)-2-(phenylmethoxymethyl)-1-(3-thiophen-2-ylsulfonylphenyl)sulfonylpyrrolidine?
The canonical SMILES for (2S)-2-(phenylmethoxymethyl)-1-(3-thiophen-2-ylsulfonylphenyl)sulfonylpyrrolidine is O=S(=O)(c1cccc(S(=O)(=O)N2CCC[C@H]2COCc2ccccc2)c1)c1cccs1.
What is the InChIKey of (2S)-2-(phenylmethoxymethyl)-1-(3-thiophen-2-ylsulfonylphenyl)sulfonylpyrrolidine?
The InChIKey is FXYLGDQCWYZWIX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23NO5S3/c24-30(25,22-12-6-14-29-22)20-10-4-11-21(15-20)31(26,27)23-13-5-9-19(23)17-28-16-18-7-2-1-3-8-18/h1-4,6-8,10-12,14-15,19H,5,9,13,16-17H2/t19-/m0/s1.
What are the key properties of (2S)-2-(phenylmethoxymethyl)-1-(3-thiophen-2-ylsulfonylphenyl)sulfonylpyrrolidine?
(2S)-2-(phenylmethoxymethyl)-1-(3-thiophen-2-ylsulfonylphenyl)sulfonylpyrrolidine has a molecular weight of 477.63 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(phenylmethoxymethyl)-1-(3-thiophen-2-ylsulfonylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 150243178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).