[(3S,4R)-1-(azepan-1-ylsulfonyl)-4-thiophen-3-ylpyrrolidin-3-yl]methanol

C15H24N2O3S2 — CID 129430131

IUPAC[(3S,4R)-1-(azepan-1-ylsulfonyl)-4-thiophen-3-ylpyrrolidin-3-yl]methanol
SMILESO=S(=O)(N1CCCCCC1)N1C[C@@H](CO)[C@H](c2ccsc2)C1
InChIInChI=1S/C15H24N2O3S2/c18-11-14-9-17(10-15(14)13-5-8-21-12-13)22(19,20)16-6-3-1-2-4-7-16/h5,8,12,14-15,18H,1-4,6-7,9-11H2/t14-,15-/m0/s1
InChIKeyZTPRGUDDGOXIPT-GJZGRUSLSA-N
MW344.50 g/mol
LogP1.88
Rot. Bonds4

About [(3S,4R)-1-(azepan-1-ylsulfonyl)-4-thiophen-3-ylpyrrolidin-3-yl]methanol

[(3S,4R)-1-(azepan-1-ylsulfonyl)-4-thiophen-3-ylpyrrolidin-3-yl]methanol (PubChem CID 129430131) has the molecular formula C15H24N2O3S2 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(3S,4R)-1-(azepan-1-ylsulfonyl)-4-thiophen-3-ylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4R)-1-(azepan-1-ylsulfonyl)-4-thiophen-3-ylpyrrolidin-3-yl]methanol
PubChem CID129430131
Molecular FormulaC15H24N2O3S2
Molecular Weight344.50 g/mol
Exact Mass344.12
IUPAC Name[(3S,4R)-1-(azepan-1-ylsulfonyl)-4-thiophen-3-ylpyrrolidin-3-yl]methanol
SMILESO=S(=O)(N1CCCCCC1)N1C[C@@H](CO)[C@H](c2ccsc2)C1
InChIInChI=1S/C15H24N2O3S2/c18-11-14-9-17(10-15(14)13-5-8-21-12-13)22(19,20)16-6-3-1-2-4-7-16/h5,8,12,14-15,18H,1-4,6-7,9-11H2/t14-,15-/m0/s1
InChIKeyZTPRGUDDGOXIPT-GJZGRUSLSA-N
XLogP1.88
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-(azepan-1-ylsulfonyl)-4-thiophen-3-ylpyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4R)-1-(azepan-1-ylsulfonyl)-4-thiophen-3-ylpyrrolidin-3-yl]methanol (CID 129430131) is [(3S,4R)-1-(azepan-1-ylsulfonyl)-4-thiophen-3-ylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4R)-1-(azepan-1-ylsulfonyl)-4-thiophen-3-ylpyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4R)-1-(azepan-1-ylsulfonyl)-4-thiophen-3-ylpyrrolidin-3-yl]methanol is O=S(=O)(N1CCCCCC1)N1C[C@@H](CO)[C@H](c2ccsc2)C1.
What is the InChIKey of [(3S,4R)-1-(azepan-1-ylsulfonyl)-4-thiophen-3-ylpyrrolidin-3-yl]methanol?
The InChIKey is ZTPRGUDDGOXIPT-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H24N2O3S2/c18-11-14-9-17(10-15(14)13-5-8-21-12-13)22(19,20)16-6-3-1-2-4-7-16/h5,8,12,14-15,18H,1-4,6-7,9-11H2/t14-,15-/m0/s1.
What are the key properties of [(3S,4R)-1-(azepan-1-ylsulfonyl)-4-thiophen-3-ylpyrrolidin-3-yl]methanol?
[(3S,4R)-1-(azepan-1-ylsulfonyl)-4-thiophen-3-ylpyrrolidin-3-yl]methanol has a molecular weight of 344.50 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-(azepan-1-ylsulfonyl)-4-thiophen-3-ylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 129430131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).