[(2S)-1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol

C16H20N2O5S3 — CID 130345141

IUPAC[(2S)-1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol
SMILESNCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC[C@H]3CO)c2)s1
InChIInChI=1S/C16H20N2O5S3/c17-10-13-6-7-16(24-13)25(20,21)14-4-1-5-15(9-14)26(22,23)18-8-2-3-12(18)11-19/h1,4-7,9,12,19H,2-3,8,10-11,17H2/t12-/m0/s1
InChIKeyUOZFNARYACXBHE-LBPRGKRZSA-N
MW416.55 g/mol
LogP1.18
Rot. Bonds6

About [(2S)-1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol

[(2S)-1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol (PubChem CID 130345141) has the molecular formula C16H20N2O5S3 and a molecular weight of 416.55 g/mol. Its IUPAC name is [(2S)-1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol
PubChem CID130345141
Molecular FormulaC16H20N2O5S3
Molecular Weight416.55 g/mol
Exact Mass416.05
IUPAC Name[(2S)-1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol
SMILESNCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC[C@H]3CO)c2)s1
InChIInChI=1S/C16H20N2O5S3/c17-10-13-6-7-16(24-13)25(20,21)14-4-1-5-15(9-14)26(22,23)18-8-2-3-12(18)11-19/h1,4-7,9,12,19H,2-3,8,10-11,17H2/t12-/m0/s1
InChIKeyUOZFNARYACXBHE-LBPRGKRZSA-N
XLogP1.18
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US10807974, Example 14
CID 130344852
Dideuterio-[5-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylthiophen-2-yl]methanamine
CID 141671533
[(2S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonylpyrrolidin-2-yl]methanol
CID 155565885
N-[[(2R,3S,4R)-3-hydroxy-4-(thiophen-2-ylmethylamino)oxolan-2-yl]methyl]benzenesulfonamide
CID 75536694
5-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile
CID 130345077
5-[3-[2-(Hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile
CID 130345078
5-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile
CID 130345079
5-[3-[2-(Hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile
CID 130345081
[1-[3-[5-(Aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol
CID 130345142
[(2S)-1-[3-[5-(methylaminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol
CID 130358192
[5-[3-[(2S)-2-(butoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophen-2-yl]methanamine
CID 130358520
[(2S)-1-[3-(5-isocyanothiophen-2-yl)sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol
CID 141671504

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol (CID 130345141) is [(2S)-1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol is NCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC[C@H]3CO)c2)s1.
What is the InChIKey of [(2S)-1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol?
The InChIKey is UOZFNARYACXBHE-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N2O5S3/c17-10-13-6-7-16(24-13)25(20,21)14-4-1-5-15(9-14)26(22,23)18-8-2-3-12(18)11-19/h1,4-7,9,12,19H,2-3,8,10-11,17H2/t12-/m0/s1.
What are the key properties of [(2S)-1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol?
[(2S)-1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol has a molecular weight of 416.55 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 130345141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).