2,9-dioxa-6-azaspiro[4.5]decan-6-yl-(4-methylsulfonylthiophen-2-yl)methanone

C13H17NO5S2 — CID 136540274

IUPAC2,9-dioxa-6-azaspiro[4.5]decan-6-yl-(4-methylsulfonylthiophen-2-yl)methanone
SMILESCS(=O)(=O)c1csc(C(=O)N2CCOCC23CCOC3)c1
InChIInChI=1S/C13H17NO5S2/c1-21(16,17)10-6-11(20-7-10)12(15)14-3-5-19-9-13(14)2-4-18-8-13/h6-7H,2-5,8-9H2,1H3
InChIKeyYRYYVNKFEWLOHN-UHFFFAOYSA-N
MW331.42 g/mol
LogP0.78
Rot. Bonds2

About 2,9-dioxa-6-azaspiro[4.5]decan-6-yl-(4-methylsulfonylthiophen-2-yl)methanone

2,9-dioxa-6-azaspiro[4.5]decan-6-yl-(4-methylsulfonylthiophen-2-yl)methanone (PubChem CID 136540274) has the molecular formula C13H17NO5S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2,9-dioxa-6-azaspiro[4.5]decan-6-yl-(4-methylsulfonylthiophen-2-yl)methanone.

Molecular Properties

Compound Name2,9-dioxa-6-azaspiro[4.5]decan-6-yl-(4-methylsulfonylthiophen-2-yl)methanone
PubChem CID136540274
Molecular FormulaC13H17NO5S2
Molecular Weight331.42 g/mol
Exact Mass331.05
IUPAC Name2,9-dioxa-6-azaspiro[4.5]decan-6-yl-(4-methylsulfonylthiophen-2-yl)methanone
SMILESCS(=O)(=O)c1csc(C(=O)N2CCOCC23CCOC3)c1
InChIInChI=1S/C13H17NO5S2/c1-21(16,17)10-6-11(20-7-10)12(15)14-3-5-19-9-13(14)2-4-18-8-13/h6-7H,2-5,8-9H2,1H3
InChIKeyYRYYVNKFEWLOHN-UHFFFAOYSA-N
XLogP0.78
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-morpholin-4-ylsulfonylthiophene-2-carboxamide
CID 6486031
4-[(3-hydroxyoxolan-3-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 106099827
1-(4-morpholin-4-ylsulfonylthiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 27261011
[4-(dimethylamino)-2-pyridinyl]-(8-oxa-5-azaspiro[3.5]nonan-5-yl)methanone
CID 75511380
1-(2,9-dioxa-6-azaspiro[4.5]decan-6-yl)-2-thiophen-2-ylethanone
CID 119037778
(3-cyclopropyl-3-methylmorpholin-4-yl)-(5-methylsulfonylthiophen-2-yl)methanone
CID 138022165
1-[(5R)-2,9-dioxa-6-azaspiro[4.5]decan-6-yl]-2-thiophen-3-ylethanone
CID 99841411
2,9-dioxa-6-azaspiro[4.5]decan-6-yl-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]methanone
CID 154755736
(5R)-6-(2,5-dimethylfuran-3-yl)sulfonyl-2,9-dioxa-6-azaspiro[4.5]decane
CID 124628765
(2-methyl-6-morpholin-4-ylsulfonyl-2,3-dihydroindol-1-yl)-(4-morpholin-4-ylsulfonylthiophen-2-yl)methanone
CID 4646378
N-(4-chloro-2,5-dimethoxyphenyl)-4-morpholin-4-ylsulfonylthiophene-2-carboxamide
CID 16761905
[(5R)-2,9-dioxa-6-azaspiro[4.5]decan-6-yl]-(3-methyl-4-pyrazol-1-ylphenyl)methanone
CID 129347528

Frequently Asked Questions

What is the IUPAC name of 2,9-dioxa-6-azaspiro[4.5]decan-6-yl-(4-methylsulfonylthiophen-2-yl)methanone?
The IUPAC name of 2,9-dioxa-6-azaspiro[4.5]decan-6-yl-(4-methylsulfonylthiophen-2-yl)methanone (CID 136540274) is 2,9-dioxa-6-azaspiro[4.5]decan-6-yl-(4-methylsulfonylthiophen-2-yl)methanone.
What is the SMILES notation for 2,9-dioxa-6-azaspiro[4.5]decan-6-yl-(4-methylsulfonylthiophen-2-yl)methanone?
The canonical SMILES for 2,9-dioxa-6-azaspiro[4.5]decan-6-yl-(4-methylsulfonylthiophen-2-yl)methanone is CS(=O)(=O)c1csc(C(=O)N2CCOCC23CCOC3)c1.
What is the InChIKey of 2,9-dioxa-6-azaspiro[4.5]decan-6-yl-(4-methylsulfonylthiophen-2-yl)methanone?
The InChIKey is YRYYVNKFEWLOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S2/c1-21(16,17)10-6-11(20-7-10)12(15)14-3-5-19-9-13(14)2-4-18-8-13/h6-7H,2-5,8-9H2,1H3.
What are the key properties of 2,9-dioxa-6-azaspiro[4.5]decan-6-yl-(4-methylsulfonylthiophen-2-yl)methanone?
2,9-dioxa-6-azaspiro[4.5]decan-6-yl-(4-methylsulfonylthiophen-2-yl)methanone has a molecular weight of 331.42 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dioxa-6-azaspiro[4.5]decan-6-yl-(4-methylsulfonylthiophen-2-yl)methanone is sourced from PubChem (CID 136540274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).