3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiophene-2-carboxylic acid

C12H15NO6S2 — CID 112726209

IUPAC3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1S(=O)(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C12H15NO6S2/c14-11(15)10-9(1-8-20-10)21(16,17)13-4-2-12(3-5-13)18-6-7-19-12/h1,8H,2-7H2,(H,14,15)
InChIKeyGPJSTYUKNDPKLB-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.97
Rot. Bonds3

About 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiophene-2-carboxylic acid

3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiophene-2-carboxylic acid (PubChem CID 112726209) has the molecular formula C12H15NO6S2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiophene-2-carboxylic acid
PubChem CID112726209
Molecular FormulaC12H15NO6S2
Molecular Weight333.39 g/mol
Exact Mass333.03
IUPAC Name3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1S(=O)(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C12H15NO6S2/c14-11(15)10-9(1-8-20-10)21(16,17)13-4-2-12(3-5-13)18-6-7-19-12/h1,8H,2-7H2,(H,14,15)
InChIKeyGPJSTYUKNDPKLB-UHFFFAOYSA-N
XLogP0.97
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 17221108
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid
CID 107453716
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzoic acid
CID 23884260
3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 103494323
3-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid
CID 112624774
8-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 42351890
3-morpholin-4-ylsulfonylthiophene-2-carbohydrazide
CID 16646041
3-(3,4-dimethylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 63610538
piperidin-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
CID 51338450
3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylic acid
CID 114459835
9-(2-chlorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 3766966
methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzoate
CID 47954746

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiophene-2-carboxylic acid (CID 112726209) is 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiophene-2-carboxylic acid is O=C(O)c1sccc1S(=O)(=O)N1CCC2(CC1)OCCO2.
What is the InChIKey of 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiophene-2-carboxylic acid?
The InChIKey is GPJSTYUKNDPKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S2/c14-11(15)10-9(1-8-20-10)21(16,17)13-4-2-12(3-5-13)18-6-7-19-12/h1,8H,2-7H2,(H,14,15).
What are the key properties of 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiophene-2-carboxylic acid?
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiophene-2-carboxylic acid has a molecular weight of 333.39 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 112726209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).