5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

C19H24N2O6S — CID 53029570

IUPAC5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C19H24N2O6S/c1-14-2-4-15(5-3-14)28(24,25)21-16(6-7-17(21)22)18(23)20-10-8-19(9-11-20)26-12-13-27-19/h2-5,16H,6-13H2,1H3
InChIKeyDZLPVTFCHSNPMG-UHFFFAOYSA-N
MW408.48 g/mol
LogP1.04
Rot. Bonds3

About 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (PubChem CID 53029570) has the molecular formula C19H24N2O6S and a molecular weight of 408.48 g/mol. Its IUPAC name is 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
PubChem CID53029570
Molecular FormulaC19H24N2O6S
Molecular Weight408.48 g/mol
Exact Mass408.14
IUPAC Name5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C19H24N2O6S/c1-14-2-4-15(5-3-14)28(24,25)21-16(6-7-17(21)22)18(23)20-10-8-19(9-11-20)26-12-13-27-19/h2-5,16H,6-13H2,1H3
InChIKeyDZLPVTFCHSNPMG-UHFFFAOYSA-N
XLogP1.04
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-1-(4-methylphenyl)sulfonyl-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 1093273
(5S)-1-(4-methylphenyl)sulfonyl-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 1093274
(5R)-1-(4-methylphenyl)sulfonyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 93059296
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 53000554
(5R)-1-(4-methylphenyl)sulfonyl-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 93059294
(2R)-N-cyclopropyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 27260603
(2R)-N-methyl-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 93059318
imino-[2-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]-2-oxoethylidene]azanium
CID 44826218
(5R)-5-(4-benzylpiperidine-1-carbonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-one
CID 93059372
(5R)-1-(benzenesulfonyl)-5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 92751777
(5S)-1-(3,4-dimethylphenyl)sulfonyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 93059375
(5S)-1-(benzenesulfonyl)-5-(4-cyclohexylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 92751774

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The IUPAC name of 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (CID 53029570) is 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.
What is the SMILES notation for 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The canonical SMILES for 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)N2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The InChIKey is DZLPVTFCHSNPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O6S/c1-14-2-4-15(5-3-14)28(24,25)21-16(6-7-17(21)22)18(23)20-10-8-19(9-11-20)26-12-13-27-19/h2-5,16H,6-13H2,1H3.
What are the key properties of 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one has a molecular weight of 408.48 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is sourced from PubChem (CID 53029570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).