8-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

C22H31N3O5S — CID 139005277

IUPAC8-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC4(CC3)CNC(=O)C4)CC2)cc1
InChIInChI=1S/C22H31N3O5S/c1-2-30-18-3-5-19(6-4-18)31(28,29)25-11-7-17(8-12-25)21(27)24-13-9-22(10-14-24)15-20(26)23-16-22/h3-6,17H,2,7-16H2,1H3,(H,23,26)
InChIKeyLRVHAGAJBMLDGK-UHFFFAOYSA-N
MW449.57 g/mol
LogP1.61
Rot. Bonds5

About 8-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

8-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 139005277) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is 8-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
PubChem CID139005277
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC Name8-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC4(CC3)CNC(=O)C4)CC2)cc1
InChIInChI=1S/C22H31N3O5S/c1-2-30-18-3-5-19(6-4-18)31(28,29)25-11-7-17(8-12-25)21(27)24-13-9-22(10-14-24)15-20(26)23-16-22/h3-6,17H,2,7-16H2,1H3,(H,23,26)
InChIKeyLRVHAGAJBMLDGK-UHFFFAOYSA-N
XLogP1.61
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

azepan-1-yl-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 35062852
cyclobutyl-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 2664075
ethyl 4-[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
CID 1075480
ethyl 4-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
CID 2921895
4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108568605
[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 55673136
1-(4-ethoxyphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine
CID 87024749
1-(4-ethoxyphenyl)sulfonyl-N-pentan-2-ylpiperidine-4-carboxamide
CID 18082324
1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585227
[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 31462088
1-(4-ethoxyphenyl)sulfonyl-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide
CID 99967818
1-(4-ethoxyphenyl)sulfonyl-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 18082310

Frequently Asked Questions

What is the IUPAC name of 8-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one (CID 139005277) is 8-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one is CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC4(CC3)CNC(=O)C4)CC2)cc1.
What is the InChIKey of 8-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is LRVHAGAJBMLDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-2-30-18-3-5-19(6-4-18)31(28,29)25-11-7-17(8-12-25)21(27)24-13-9-22(10-14-24)15-20(26)23-16-22/h3-6,17H,2,7-16H2,1H3,(H,23,26).
What are the key properties of 8-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one?
8-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 449.57 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 139005277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).