3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid

C10H19NO5S — CID 116634341

IUPAC3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)N1CCCCCC1CO
InChIInChI=1S/C10H19NO5S/c12-8-9-4-2-1-3-6-11(9)17(15,16)7-5-10(13)14/h9,12H,1-8H2,(H,13,14)
InChIKeyQKYQSTDQHXBXBG-UHFFFAOYSA-N
MW265.33 g/mol
LogP0.03
Rot. Bonds5

About 3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid

3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid (PubChem CID 116634341) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid
PubChem CID116634341
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Name3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)N1CCCCCC1CO
InChIInChI=1S/C10H19NO5S/c12-8-9-4-2-1-3-6-11(9)17(15,16)7-5-10(13)14/h9,12H,1-8H2,(H,13,14)
InChIKeyQKYQSTDQHXBXBG-UHFFFAOYSA-N
XLogP0.03
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylacetic acid
CID 43578571
(1-propylsulfonylpiperidin-2-yl)methanol
CID 43574448
3-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid
CID 115316475
[1-(4-chlorobutylsulfonyl)piperidin-2-yl]methanol
CID 116814735
(1-propylsulfonylpyrrolidin-2-yl)methanol
CID 61408748
2-[1-(2-methylsulfonylethylsulfonyl)piperidin-2-yl]acetic acid
CID 63245000
methyl 2-[2-(hydroxymethyl)azepan-1-yl]sulfonylacetate
CID 116636738
3-[1-(methylsulfonylmethylsulfonyl)piperidin-2-yl]propanoic acid
CID 82839707
2-[1-(3-ethoxy-3-oxopropyl)sulfonylpiperidin-2-yl]acetic acid
CID 61459168
3-(2-ethoxycarbonylpiperidin-1-yl)sulfonylpropanoic acid
CID 43648308
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)propanoic acid
CID 65319025
[1-(3-chloropropylsulfonyl)pyrrolidin-2-yl]methanol
CID 61409661

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid?
The IUPAC name of 3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid (CID 116634341) is 3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid.
What is the SMILES notation for 3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid?
The canonical SMILES for 3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid is O=C(O)CCS(=O)(=O)N1CCCCCC1CO.
What is the InChIKey of 3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid?
The InChIKey is QKYQSTDQHXBXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S/c12-8-9-4-2-1-3-6-11(9)17(15,16)7-5-10(13)14/h9,12H,1-8H2,(H,13,14).
What are the key properties of 3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid?
3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid has a molecular weight of 265.33 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid is sourced from PubChem (CID 116634341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).