[(3R,4S)-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol

C17H23N3O4S2 — CID 129399726

IUPAC[(3R,4S)-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol
SMILESO=S(=O)(c1cnn(C2CCOCC2)c1)N1C[C@H](CO)[C@@H](c2ccsc2)C1
InChIInChI=1S/C17H23N3O4S2/c21-11-14-8-19(10-17(14)13-3-6-25-12-13)26(22,23)16-7-18-20(9-16)15-1-4-24-5-2-15/h3,6-7,9,12,14-15,17,21H,1-2,4-5,8,10-11H2/t14-,17-/m1/s1
InChIKeyTYAHHBICUQCPTQ-RHSMWYFYSA-N
MW397.52 g/mol
LogP1.69
Rot. Bonds5

About [(3R,4S)-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol

[(3R,4S)-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol (PubChem CID 129399726) has the molecular formula C17H23N3O4S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is [(3R,4S)-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4S)-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol
PubChem CID129399726
Molecular FormulaC17H23N3O4S2
Molecular Weight397.52 g/mol
Exact Mass397.11
IUPAC Name[(3R,4S)-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol
SMILESO=S(=O)(c1cnn(C2CCOCC2)c1)N1C[C@H](CO)[C@@H](c2ccsc2)C1
InChIInChI=1S/C17H23N3O4S2/c21-11-14-8-19(10-17(14)13-3-6-25-12-13)26(22,23)16-7-18-20(9-16)15-1-4-24-5-2-15/h3,6-7,9,12,14-15,17,21H,1-2,4-5,8,10-11H2/t14-,17-/m1/s1
InChIKeyTYAHHBICUQCPTQ-RHSMWYFYSA-N
XLogP1.69
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4S)-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol (CID 129399726) is [(3R,4S)-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4S)-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4S)-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol is O=S(=O)(c1cnn(C2CCOCC2)c1)N1C[C@H](CO)[C@@H](c2ccsc2)C1.
What is the InChIKey of [(3R,4S)-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol?
The InChIKey is TYAHHBICUQCPTQ-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H23N3O4S2/c21-11-14-8-19(10-17(14)13-3-6-25-12-13)26(22,23)16-7-18-20(9-16)15-1-4-24-5-2-15/h3,6-7,9,12,14-15,17,21H,1-2,4-5,8,10-11H2/t14-,17-/m1/s1.
What are the key properties of [(3R,4S)-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol?
[(3R,4S)-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol has a molecular weight of 397.52 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 129399726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).