(3R)-3-(2-methylprop-1-enyl)-2-(2,4,6-trimethylphenyl)sulfonyl-2-azaspiro[4.5]decane

C22H33NO2S — CID 16753058

IUPAC(3R)-3-(2-methylprop-1-enyl)-2-(2,4,6-trimethylphenyl)sulfonyl-2-azaspiro[4.5]decane
SMILESCC(C)=C[C@H]1CC2(CCCCC2)CN1S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C22H33NO2S/c1-16(2)11-20-14-22(9-7-6-8-10-22)15-23(20)26(24,25)21-18(4)12-17(3)13-19(21)5/h11-13,20H,6-10,14-15H2,1-5H3/t20-/m0/s1
InChIKeyBEMBFQVPRGVRIA-FQEVSTJZSA-N
MW375.58 g/mol
LogP5.29
Rot. Bonds3

About (3R)-3-(2-methylprop-1-enyl)-2-(2,4,6-trimethylphenyl)sulfonyl-2-azaspiro[4.5]decane

(3R)-3-(2-methylprop-1-enyl)-2-(2,4,6-trimethylphenyl)sulfonyl-2-azaspiro[4.5]decane (PubChem CID 16753058) has the molecular formula C22H33NO2S and a molecular weight of 375.58 g/mol. Its IUPAC name is (3R)-3-(2-methylprop-1-enyl)-2-(2,4,6-trimethylphenyl)sulfonyl-2-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3R)-3-(2-methylprop-1-enyl)-2-(2,4,6-trimethylphenyl)sulfonyl-2-azaspiro[4.5]decane
PubChem CID16753058
Molecular FormulaC22H33NO2S
Molecular Weight375.58 g/mol
Exact Mass375.22
IUPAC Name(3R)-3-(2-methylprop-1-enyl)-2-(2,4,6-trimethylphenyl)sulfonyl-2-azaspiro[4.5]decane
SMILESCC(C)=C[C@H]1CC2(CCCCC2)CN1S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C22H33NO2S/c1-16(2)11-20-14-22(9-7-6-8-10-22)15-23(20)26(24,25)21-18(4)12-17(3)13-19(21)5/h11-13,20H,6-10,14-15H2,1-5H3/t20-/m0/s1
InChIKeyBEMBFQVPRGVRIA-FQEVSTJZSA-N
XLogP5.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.58
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopentylidenemethyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine
CID 134999674
(4R)-3-(2,4,6-trimethylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 53211332
tert-butyl (Z)-3-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]prop-2-enoate
CID 25158165
ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylate
CID 4737355
1-[4-(2,4,6-trimethylphenyl)sulfonylmorpholin-3-yl]propan-2-one
CID 136529774
(2S)-2-methyl-1-(2,4,6-trimethylphenyl)sulfonylpiperazine
CID 82756064
2,3-dimethyl-1-(2,4,6-trimethylphenyl)sulfonylpiperazine;hydrochloride
CID 120725684
4-methyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-ol
CID 103896846
8-(2,4,6-trimethylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 63763526
2-(4-methylphenyl)sulfonyl-3-(nitromethyl)-2-azaspiro[4.5]decane
CID 51032313
N-(4-acetamidophenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 18154365
N-(5-methyl-1,3-thiazol-2-yl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 46517734

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-methylprop-1-enyl)-2-(2,4,6-trimethylphenyl)sulfonyl-2-azaspiro[4.5]decane?
The IUPAC name of (3R)-3-(2-methylprop-1-enyl)-2-(2,4,6-trimethylphenyl)sulfonyl-2-azaspiro[4.5]decane (CID 16753058) is (3R)-3-(2-methylprop-1-enyl)-2-(2,4,6-trimethylphenyl)sulfonyl-2-azaspiro[4.5]decane.
What is the SMILES notation for (3R)-3-(2-methylprop-1-enyl)-2-(2,4,6-trimethylphenyl)sulfonyl-2-azaspiro[4.5]decane?
The canonical SMILES for (3R)-3-(2-methylprop-1-enyl)-2-(2,4,6-trimethylphenyl)sulfonyl-2-azaspiro[4.5]decane is CC(C)=C[C@H]1CC2(CCCCC2)CN1S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of (3R)-3-(2-methylprop-1-enyl)-2-(2,4,6-trimethylphenyl)sulfonyl-2-azaspiro[4.5]decane?
The InChIKey is BEMBFQVPRGVRIA-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H33NO2S/c1-16(2)11-20-14-22(9-7-6-8-10-22)15-23(20)26(24,25)21-18(4)12-17(3)13-19(21)5/h11-13,20H,6-10,14-15H2,1-5H3/t20-/m0/s1.
What are the key properties of (3R)-3-(2-methylprop-1-enyl)-2-(2,4,6-trimethylphenyl)sulfonyl-2-azaspiro[4.5]decane?
(3R)-3-(2-methylprop-1-enyl)-2-(2,4,6-trimethylphenyl)sulfonyl-2-azaspiro[4.5]decane has a molecular weight of 375.58 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-methylprop-1-enyl)-2-(2,4,6-trimethylphenyl)sulfonyl-2-azaspiro[4.5]decane is sourced from PubChem (CID 16753058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).