3',3'-dimethyl-1'-(4-methylphenyl)sulfonylspiro[adamantane-2,2'-aziridine]

C20H27NO2S — CID 12033703

IUPAC3',3'-dimethyl-1'-(4-methylphenyl)sulfonylspiro[adamantane-2,2'-aziridine]
SMILESCc1ccc(S(=O)(=O)N2C(C)(C)C23C2CC4CC(C2)CC3C4)cc1
InChIInChI=1S/C20H27NO2S/c1-13-4-6-18(7-5-13)24(22,23)21-19(2,3)20(21)16-9-14-8-15(11-16)12-17(20)10-14/h4-7,14-17H,8-12H2,1-3H3
InChIKeySKYKNSCRNUNLTM-UHFFFAOYSA-N
MW345.51 g/mol
LogP3.97
Rot. Bonds2

About 3',3'-dimethyl-1'-(4-methylphenyl)sulfonylspiro[adamantane-2,2'-aziridine]

3',3'-dimethyl-1'-(4-methylphenyl)sulfonylspiro[adamantane-2,2'-aziridine] (PubChem CID 12033703) has the molecular formula C20H27NO2S and a molecular weight of 345.51 g/mol. Its IUPAC name is 3',3'-dimethyl-1'-(4-methylphenyl)sulfonylspiro[adamantane-2,2'-aziridine].

Molecular Properties

Compound Name3',3'-dimethyl-1'-(4-methylphenyl)sulfonylspiro[adamantane-2,2'-aziridine]
PubChem CID12033703
Molecular FormulaC20H27NO2S
Molecular Weight345.51 g/mol
Exact Mass345.18
IUPAC Name3',3'-dimethyl-1'-(4-methylphenyl)sulfonylspiro[adamantane-2,2'-aziridine]
SMILESCc1ccc(S(=O)(=O)N2C(C)(C)C23C2CC4CC(C2)CC3C4)cc1
InChIInChI=1S/C20H27NO2S/c1-13-4-6-18(7-5-13)24(22,23)21-19(2,3)20(21)16-9-14-8-15(11-16)12-17(20)10-14/h4-7,14-17H,8-12H2,1-3H3
InChIKeySKYKNSCRNUNLTM-UHFFFAOYSA-N
XLogP3.97
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,3R,5S,7S)-1,7-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane
CID 11522162
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
1-(2-adamantyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 22202118
2-adamantyl-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46532239
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(2R)-2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 118624689
(2R,3S)-2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 15418142
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640
2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
CID 12025296
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
(4S)-4-hydroxy-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-one
CID 101404102

Frequently Asked Questions

What is the IUPAC name of 3',3'-dimethyl-1'-(4-methylphenyl)sulfonylspiro[adamantane-2,2'-aziridine]?
The IUPAC name of 3',3'-dimethyl-1'-(4-methylphenyl)sulfonylspiro[adamantane-2,2'-aziridine] (CID 12033703) is 3',3'-dimethyl-1'-(4-methylphenyl)sulfonylspiro[adamantane-2,2'-aziridine].
What is the SMILES notation for 3',3'-dimethyl-1'-(4-methylphenyl)sulfonylspiro[adamantane-2,2'-aziridine]?
The canonical SMILES for 3',3'-dimethyl-1'-(4-methylphenyl)sulfonylspiro[adamantane-2,2'-aziridine] is Cc1ccc(S(=O)(=O)N2C(C)(C)C23C2CC4CC(C2)CC3C4)cc1.
What is the InChIKey of 3',3'-dimethyl-1'-(4-methylphenyl)sulfonylspiro[adamantane-2,2'-aziridine]?
The InChIKey is SKYKNSCRNUNLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2S/c1-13-4-6-18(7-5-13)24(22,23)21-19(2,3)20(21)16-9-14-8-15(11-16)12-17(20)10-14/h4-7,14-17H,8-12H2,1-3H3.
What are the key properties of 3',3'-dimethyl-1'-(4-methylphenyl)sulfonylspiro[adamantane-2,2'-aziridine]?
3',3'-dimethyl-1'-(4-methylphenyl)sulfonylspiro[adamantane-2,2'-aziridine] has a molecular weight of 345.51 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3',3'-dimethyl-1'-(4-methylphenyl)sulfonylspiro[adamantane-2,2'-aziridine] is sourced from PubChem (CID 12033703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).