7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile

C15H17NO4S — CID 86729363

IUPAC7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESN#CC1CCC2(CC1S(=O)(=O)c1ccccc1)OCCO2
InChIInChI=1S/C15H17NO4S/c16-11-12-6-7-15(19-8-9-20-15)10-14(12)21(17,18)13-4-2-1-3-5-13/h1-5,12,14H,6-10H2
InChIKeyOIGCXFCAEQOBJO-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.90
Rot. Bonds2

About 7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile

7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile (PubChem CID 86729363) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile.

Molecular Properties

Compound Name7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
PubChem CID86729363
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESN#CC1CCC2(CC1S(=O)(=O)c1ccccc1)OCCO2
InChIInChI=1S/C15H17NO4S/c16-11-12-6-7-15(19-8-9-20-15)10-14(12)21(17,18)13-4-2-1-3-5-13/h1-5,12,14H,6-10H2
InChIKeyOIGCXFCAEQOBJO-UHFFFAOYSA-N
XLogP1.90
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(benzenesulfonyl)-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine
CID 62918057
2-(benzenesulfonyl)cyclohexane-1-carbonitrile
CID 64690352
cis-(1R,2S)-2-(benzenesulfonyl)-5-oxocyclohexane-1-carbonitrile
CID 11139961
2-(benzenesulfonyl)-4-tert-butylcyclohexane-1-carbonitrile
CID 64689938
7-(2-bromophenyl)sulfonyl-1,4-dioxaspiro[4.5]decan-8-amine
CID 64646442
3-anilino-1-[(7S,8S)-8-cyano-1,4-dioxaspiro[4.5]decan-7-yl]pyrazole-4-carboxamide
CID 89471265
trans-(1S,2R)-2-(benzenesulfonyl)-1-phenylcyclopropane-1-carbonitrile
CID 11460276
2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxo-3-phenylpropanoic acid
CID 70384716
(2S,3R)-3-(benzenesulfonyl)-2-phenyloxane
CID 102080205
(1R,2R,3R)-2-amino-3-(benzenesulfonyl)cyclopentan-1-ol
CID 10911682
cis-(1S,2R)-2-(benzenesulfonyl)cyclopropan-1-amine
CID 99999285
N-ethyl-7-thiophen-2-ylsulfonyl-1,4-dioxaspiro[4.5]decan-8-amine
CID 64646395

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The IUPAC name of 7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile (CID 86729363) is 7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile.
What is the SMILES notation for 7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The canonical SMILES for 7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile is N#CC1CCC2(CC1S(=O)(=O)c1ccccc1)OCCO2.
What is the InChIKey of 7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The InChIKey is OIGCXFCAEQOBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c16-11-12-6-7-15(19-8-9-20-15)10-14(12)21(17,18)13-4-2-1-3-5-13/h1-5,12,14H,6-10H2.
What are the key properties of 7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile has a molecular weight of 307.37 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile is sourced from PubChem (CID 86729363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).