2-[8-(5-methylthiophen-2-yl)sulfonyl-5-oxa-8-azaspiro[3.5]nonan-6-yl]acetic acid

C14H19NO5S2 — CID 166288005

IUPAC2-[8-(5-methylthiophen-2-yl)sulfonyl-5-oxa-8-azaspiro[3.5]nonan-6-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CC(CC(=O)O)OC3(CCC3)C2)s1
InChIInChI=1S/C14H19NO5S2/c1-10-3-4-13(21-10)22(18,19)15-8-11(7-12(16)17)20-14(9-15)5-2-6-14/h3-4,11H,2,5-9H2,1H3,(H,16,17)
InChIKeyYBMKXPZKCYKAMU-UHFFFAOYSA-N
MW345.44 g/mol
LogP1.84
Rot. Bonds4

About 2-[8-(5-methylthiophen-2-yl)sulfonyl-5-oxa-8-azaspiro[3.5]nonan-6-yl]acetic acid

2-[8-(5-methylthiophen-2-yl)sulfonyl-5-oxa-8-azaspiro[3.5]nonan-6-yl]acetic acid (PubChem CID 166288005) has the molecular formula C14H19NO5S2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-[8-(5-methylthiophen-2-yl)sulfonyl-5-oxa-8-azaspiro[3.5]nonan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(5-methylthiophen-2-yl)sulfonyl-5-oxa-8-azaspiro[3.5]nonan-6-yl]acetic acid
PubChem CID166288005
Molecular FormulaC14H19NO5S2
Molecular Weight345.44 g/mol
Exact Mass345.07
IUPAC Name2-[8-(5-methylthiophen-2-yl)sulfonyl-5-oxa-8-azaspiro[3.5]nonan-6-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CC(CC(=O)O)OC3(CCC3)C2)s1
InChIInChI=1S/C14H19NO5S2/c1-10-3-4-13(21-10)22(18,19)15-8-11(7-12(16)17)20-14(9-15)5-2-6-14/h3-4,11H,2,5-9H2,1H3,(H,16,17)
InChIKeyYBMKXPZKCYKAMU-UHFFFAOYSA-N
XLogP1.84
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[6,6-dimethyl-4-(5-methylthiophen-2-yl)sulfonylmorpholin-2-yl]methanol
CID 114779103
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3-methyl-1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-ol
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3-amino-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 107323845
(3R)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 2055816
N-[1-(aminomethyl)cyclopentyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 119568233
3-[methyl-[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
CID 119233258
3-methyl-1-(5-methylthiophen-2-yl)sulfonylpiperidine
CID 4729251
3-methyl-5-(5-oxa-8-azaspiro[3.5]nonan-8-ylsulfonyl)thiophene-2-carboxylic acid
CID 138003226
3,3-dimethyl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylic acid
CID 106831629
(2R)-4-(5-methylthiophen-2-yl)sulfonyl-2-phenylmorpholine
CID 25281404
1-(azepan-1-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 26390006

Frequently Asked Questions

What is the IUPAC name of 2-[8-(5-methylthiophen-2-yl)sulfonyl-5-oxa-8-azaspiro[3.5]nonan-6-yl]acetic acid?
The IUPAC name of 2-[8-(5-methylthiophen-2-yl)sulfonyl-5-oxa-8-azaspiro[3.5]nonan-6-yl]acetic acid (CID 166288005) is 2-[8-(5-methylthiophen-2-yl)sulfonyl-5-oxa-8-azaspiro[3.5]nonan-6-yl]acetic acid.
What is the SMILES notation for 2-[8-(5-methylthiophen-2-yl)sulfonyl-5-oxa-8-azaspiro[3.5]nonan-6-yl]acetic acid?
The canonical SMILES for 2-[8-(5-methylthiophen-2-yl)sulfonyl-5-oxa-8-azaspiro[3.5]nonan-6-yl]acetic acid is Cc1ccc(S(=O)(=O)N2CC(CC(=O)O)OC3(CCC3)C2)s1.
What is the InChIKey of 2-[8-(5-methylthiophen-2-yl)sulfonyl-5-oxa-8-azaspiro[3.5]nonan-6-yl]acetic acid?
The InChIKey is YBMKXPZKCYKAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S2/c1-10-3-4-13(21-10)22(18,19)15-8-11(7-12(16)17)20-14(9-15)5-2-6-14/h3-4,11H,2,5-9H2,1H3,(H,16,17).
What are the key properties of 2-[8-(5-methylthiophen-2-yl)sulfonyl-5-oxa-8-azaspiro[3.5]nonan-6-yl]acetic acid?
2-[8-(5-methylthiophen-2-yl)sulfonyl-5-oxa-8-azaspiro[3.5]nonan-6-yl]acetic acid has a molecular weight of 345.44 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(5-methylthiophen-2-yl)sulfonyl-5-oxa-8-azaspiro[3.5]nonan-6-yl]acetic acid is sourced from PubChem (CID 166288005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).