5-[3-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile

C22H19FN2O5S3 — CID 130344919

IUPAC5-[3-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3)c2)s1
InChIInChI=1S/C22H19FN2O5S3/c23-16-6-8-18(9-7-16)30-15-17-3-2-12-25(17)33(28,29)21-5-1-4-20(13-21)32(26,27)22-11-10-19(14-24)31-22/h1,4-11,13,17H,2-3,12,15H2/t17-/m0/s1
InChIKeyYXIWOKYZTOTMPU-KRWDZBQOSA-N
MW506.60 g/mol
LogP3.82
Rot. Bonds7

About 5-[3-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile

5-[3-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile (PubChem CID 130344919) has the molecular formula C22H19FN2O5S3 and a molecular weight of 506.60 g/mol. Its IUPAC name is 5-[3-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[3-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile
PubChem CID130344919
Molecular FormulaC22H19FN2O5S3
Molecular Weight506.60 g/mol
Exact Mass506.04
IUPAC Name5-[3-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3)c2)s1
InChIInChI=1S/C22H19FN2O5S3/c23-16-6-8-18(9-7-16)30-15-17-3-2-12-25(17)33(28,29)21-5-1-4-20(13-21)32(26,27)22-11-10-19(14-24)31-22/h1,4-11,13,17H,2-3,12,15H2/t17-/m0/s1
InChIKeyYXIWOKYZTOTMPU-KRWDZBQOSA-N
XLogP3.82
TPSA104.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[3-[2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile
CID 130345187
5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carbonitrile
CID 114166904
[(2S)-1-[3-[5-(methylaminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol
CID 130358192
(2S)-2-(phenylmethoxymethyl)-1-(3-thiophen-2-ylsulfonylphenyl)sulfonylpyrrolidine
CID 150243178
[1-(3-thiophen-2-ylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 175606970
3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 113284408
3-[(2R)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonyl-5-methylpyridin-2-amine
CID 164640825
5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione
CID 18672067
(2S)-1-(3-chlorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine
CID 141047061
3-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid
CID 110607825
5-(2-cyclopentylpyrrolidin-1-yl)sulfonylthiophene-2-carbonitrile
CID 106267960
4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 3695622

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile?
The IUPAC name of 5-[3-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile (CID 130344919) is 5-[3-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile.
What is the SMILES notation for 5-[3-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile?
The canonical SMILES for 5-[3-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile is N#Cc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3)c2)s1.
What is the InChIKey of 5-[3-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile?
The InChIKey is YXIWOKYZTOTMPU-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19FN2O5S3/c23-16-6-8-18(9-7-16)30-15-17-3-2-12-25(17)33(28,29)21-5-1-4-20(13-21)32(26,27)22-11-10-19(14-24)31-22/h1,4-11,13,17H,2-3,12,15H2/t17-/m0/s1.
What are the key properties of 5-[3-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile?
5-[3-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile has a molecular weight of 506.60 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile is sourced from PubChem (CID 130344919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).