2-(4-methylphenyl)sulfonyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-azaspiro[4.5]decane

C23H36BNO4S — CID 122216127

IUPAC2-(4-methylphenyl)sulfonyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-azaspiro[4.5]decane
SMILESCc1ccc(S(=O)(=O)N2CC3(CCCCC3)CC2CB2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C23H36BNO4S/c1-18-9-11-20(12-10-18)30(26,27)25-17-23(13-7-6-8-14-23)15-19(25)16-24-28-21(2,3)22(4,5)29-24/h9-12,19H,6-8,13-17H2,1-5H3
InChIKeyPPKQVEIXHUNKGV-UHFFFAOYSA-N
MW433.42 g/mol
LogP4.80
Rot. Bonds4

About 2-(4-methylphenyl)sulfonyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-azaspiro[4.5]decane

2-(4-methylphenyl)sulfonyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-azaspiro[4.5]decane (PubChem CID 122216127) has the molecular formula C23H36BNO4S and a molecular weight of 433.42 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-azaspiro[4.5]decane.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-azaspiro[4.5]decane
PubChem CID122216127
Molecular FormulaC23H36BNO4S
Molecular Weight433.42 g/mol
Exact Mass433.25
IUPAC Name2-(4-methylphenyl)sulfonyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-azaspiro[4.5]decane
SMILESCc1ccc(S(=O)(=O)N2CC3(CCCCC3)CC2CB2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C23H36BNO4S/c1-18-9-11-20(12-10-18)30(26,27)25-17-23(13-7-6-8-14-23)15-19(25)16-24-28-21(2,3)22(4,5)29-24/h9-12,19H,6-8,13-17H2,1-5H3
InChIKeyPPKQVEIXHUNKGV-UHFFFAOYSA-N
XLogP4.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-yl]methanol
CID 15707467
3-[(4-methylphenyl)sulfanylmethyl]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decane
CID 132574259
2-(4-methylphenyl)sulfonyl-3-(nitromethyl)-2-azaspiro[4.5]decane
CID 51032313
5-methyl-1-(4-methylphenyl)sulfonyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,3-dihydroindole
CID 122216135
1-[[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine
CID 78099254
4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102531055
2-(fluoromethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 134964505
(3R,3aR,7aR)-3,3a-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10063837
6-(benzenesulfonyl)-7-methyl-6-azaspiro[3.4]octane
CID 168897842
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
2-[(2-methoxyphenyl)methyl]-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102528787
3-(4-methylphenyl)sulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane
CID 171355643

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-azaspiro[4.5]decane?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-azaspiro[4.5]decane (CID 122216127) is 2-(4-methylphenyl)sulfonyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-azaspiro[4.5]decane.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-azaspiro[4.5]decane?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-azaspiro[4.5]decane is Cc1ccc(S(=O)(=O)N2CC3(CCCCC3)CC2CB2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-azaspiro[4.5]decane?
The InChIKey is PPKQVEIXHUNKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36BNO4S/c1-18-9-11-20(12-10-18)30(26,27)25-17-23(13-7-6-8-14-23)15-19(25)16-24-28-21(2,3)22(4,5)29-24/h9-12,19H,6-8,13-17H2,1-5H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-azaspiro[4.5]decane?
2-(4-methylphenyl)sulfonyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-azaspiro[4.5]decane has a molecular weight of 433.42 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-azaspiro[4.5]decane is sourced from PubChem (CID 122216127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).