[2-(4-ethylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone

C21H30N2O4S — CID 131645157

IUPAC[2-(4-ethylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone
SMILESCCc1ccc(S(=O)(=O)N2CC(C(=O)N3CCCC3)C3(CCOCC3)C2)cc1
InChIInChI=1S/C21H30N2O4S/c1-2-17-5-7-18(8-6-17)28(25,26)23-15-19(20(24)22-11-3-4-12-22)21(16-23)9-13-27-14-10-21/h5-8,19H,2-4,9-16H2,1H3
InChIKeyKTIULLQWTXSRTR-UHFFFAOYSA-N
MW406.55 g/mol
LogP2.29
Rot. Bonds4

About [2-(4-ethylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone

[2-(4-ethylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 131645157) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is [2-(4-ethylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(4-ethylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID131645157
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Name[2-(4-ethylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone
SMILESCCc1ccc(S(=O)(=O)N2CC(C(=O)N3CCCC3)C3(CCOCC3)C2)cc1
InChIInChI=1S/C21H30N2O4S/c1-2-17-5-7-18(8-6-17)28(25,26)23-15-19(20(24)22-11-3-4-12-22)21(16-23)9-13-27-14-10-21/h5-8,19H,2-4,9-16H2,1H3
InChIKeyKTIULLQWTXSRTR-UHFFFAOYSA-N
XLogP2.29
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-Cyclohexyl-2-(3-fluoro-4-methylbenzenesulfonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 91912683
N-Cyclohexyl-2-(4-methylbenzenesulfonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 91912685
N,N-dimethyl-1-[2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methanamine
CID 87053402
4-{[4-(Piperidine-1-carbonyl)-8-oxa-2-azaspiro[4.5]decan-2-YL]sulfonyl}benzonitrile
CID 87054535
1-[8-[(2-Ethylphenyl)sulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]dec-2-yl]-1-ethanone
CID 91910560
4-{[2-Acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-YL]sulfonyl}benzonitrile
CID 91910562
N-Cyclohexyl-2-(4-ethylbenzenesulfonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 91912693
N-Cyclohexyl-2-(3-methylbenzenesulfonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 91912696
2-(4-Cyanobenzenesulfonyl)-N-cyclohexyl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 91912698
(4R)-2-(4-cyanophenyl)sulfonyl-N-cyclohexyl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 99740441
(4R)-N-cyclohexyl-2-(4-ethylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 99740577
Ethyl 3-(4-methylphenyl)sulfonyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 135034255

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-(4-ethylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone (CID 131645157) is [2-(4-ethylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-(4-ethylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-(4-ethylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone is CCc1ccc(S(=O)(=O)N2CC(C(=O)N3CCCC3)C3(CCOCC3)C2)cc1.
What is the InChIKey of [2-(4-ethylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is KTIULLQWTXSRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-2-17-5-7-18(8-6-17)28(25,26)23-15-19(20(24)22-11-3-4-12-22)21(16-23)9-13-27-14-10-21/h5-8,19H,2-4,9-16H2,1H3.
What are the key properties of [2-(4-ethylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone?
[2-(4-ethylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 406.55 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 131645157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).