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

C20H28N2O4S — CID 131649982

IUPAC[2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(S(=O)(=O)N2CC(C(=O)N3CCCC3)C3(CCOCC3)C2)cc1
InChIInChI=1S/C20H28N2O4S/c1-16-4-6-17(7-5-16)27(24,25)22-14-18(19(23)21-10-2-3-11-21)20(15-22)8-12-26-13-9-20/h4-7,18H,2-3,8-15H2,1H3
InChIKeyZRWZREIENVPEEX-UHFFFAOYSA-N
MW392.52 g/mol
LogP2.03
Rot. Bonds3

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

[2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 131649982) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is [2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID131649982
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name[2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(S(=O)(=O)N2CC(C(=O)N3CCCC3)C3(CCOCC3)C2)cc1
InChIInChI=1S/C20H28N2O4S/c1-16-4-6-17(7-5-16)27(24,25)22-14-18(19(23)21-10-2-3-11-21)20(15-22)8-12-26-13-9-20/h4-7,18H,2-3,8-15H2,1H3
InChIKeyZRWZREIENVPEEX-UHFFFAOYSA-N
XLogP2.03
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-Cyclohexyl-2-(4-fluoro-3-methylbenzenesulfonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 91912678
N-Cyclohexyl-2-(3-fluoro-4-methylbenzenesulfonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 91912683
N-Cyclohexyl-2-(5-fluoro-2-methylbenzenesulfonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 91912684
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
1-[4-(Methoxymethyl)-8-(phenylsulfonyl)-2,8-diazaspiro[4.5]dec-2-yl]-1-ethanone
CID 91922160

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone (CID 131649982) is [2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone is Cc1ccc(S(=O)(=O)N2CC(C(=O)N3CCCC3)C3(CCOCC3)C2)cc1.
What is the InChIKey of [2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is ZRWZREIENVPEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-16-4-6-17(7-5-16)27(24,25)22-14-18(19(23)21-10-2-3-11-21)20(15-22)8-12-26-13-9-20/h4-7,18H,2-3,8-15H2,1H3.
What are the key properties of [2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone?
[2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 392.52 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 131649982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).