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

C16H18FNO4S2 — CID 129430108

IUPAC[(3R,4S)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol
SMILESCOc1ccc(S(=O)(=O)N2C[C@H](CO)[C@@H](c3ccsc3)C2)cc1F
InChIInChI=1S/C16H18FNO4S2/c1-22-16-3-2-13(6-15(16)17)24(20,21)18-7-12(9-19)14(8-18)11-4-5-23-10-11/h2-6,10,12,14,19H,7-9H2,1H3/t12-,14-/m1/s1
InChIKeyUGUUGQTUAPRGLH-TZMCWYRMSA-N
MW371.46 g/mol
LogP2.29
Rot. Bonds5

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

[(3R,4S)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol (PubChem CID 129430108) has the molecular formula C16H18FNO4S2 and a molecular weight of 371.46 g/mol. Its IUPAC name is [(3R,4S)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4S)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol
PubChem CID129430108
Molecular FormulaC16H18FNO4S2
Molecular Weight371.46 g/mol
Exact Mass371.07
IUPAC Name[(3R,4S)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol
SMILESCOc1ccc(S(=O)(=O)N2C[C@H](CO)[C@@H](c3ccsc3)C2)cc1F
InChIInChI=1S/C16H18FNO4S2/c1-22-16-3-2-13(6-15(16)17)24(20,21)18-7-12(9-19)14(8-18)11-4-5-23-10-11/h2-6,10,12,14,19H,7-9H2,1H3/t12-,14-/m1/s1
InChIKeyUGUUGQTUAPRGLH-TZMCWYRMSA-N
XLogP2.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4S)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol (CID 129430108) is [(3R,4S)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4S)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4S)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol is COc1ccc(S(=O)(=O)N2C[C@H](CO)[C@@H](c3ccsc3)C2)cc1F.
What is the InChIKey of [(3R,4S)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol?
The InChIKey is UGUUGQTUAPRGLH-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H18FNO4S2/c1-22-16-3-2-13(6-15(16)17)24(20,21)18-7-12(9-19)14(8-18)11-4-5-23-10-11/h2-6,10,12,14,19H,7-9H2,1H3/t12-,14-/m1/s1.
What are the key properties of [(3R,4S)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol?
[(3R,4S)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol has a molecular weight of 371.46 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 129430108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).