1-[4,4-dimethyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethane-1,2-diol

C14H21NO4S — CID 10756585

IUPAC1-[4,4-dimethyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethane-1,2-diol
SMILESCc1ccc(S(=O)(=O)N2C(C(O)CO)CC2(C)C)cc1
InChIInChI=1S/C14H21NO4S/c1-10-4-6-11(7-5-10)20(18,19)15-12(13(17)9-16)8-14(15,2)3/h4-7,12-13,16-17H,8-9H2,1-3H3
InChIKeyASPZLCDXNKUQLE-UHFFFAOYSA-N
MW299.39 g/mol
LogP0.89
Rot. Bonds4

About 1-[4,4-dimethyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethane-1,2-diol

1-[4,4-dimethyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethane-1,2-diol (PubChem CID 10756585) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 1-[4,4-dimethyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[4,4-dimethyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethane-1,2-diol
PubChem CID10756585
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name1-[4,4-dimethyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethane-1,2-diol
SMILESCc1ccc(S(=O)(=O)N2C(C(O)CO)CC2(C)C)cc1
InChIInChI=1S/C14H21NO4S/c1-10-4-6-11(7-5-10)20(18,19)15-12(13(17)9-16)8-14(15,2)3/h4-7,12-13,16-17H,8-9H2,1-3H3
InChIKeyASPZLCDXNKUQLE-UHFFFAOYSA-N
XLogP0.89
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-(hydroxymethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 10685556
(2R,3S)-2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 15418142
[(2S,3R)-3-butyl-2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 102507295
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
3-ethyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile
CID 134896823
[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-yl]methanol
CID 15707467
(1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane
CID 125495258
(2R)-2-[(1R)-1-bromobutyl]-1-(4-methylphenyl)sulfonylaziridine
CID 101216850
1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone
CID 134896821
(1R,3R,5R,7S)-1-methyl-8-(4-methylphenyl)sulfonyl-5-propan-2-yl-4-oxa-8-azatricyclo[5.1.0.03,5]octane
CID 11609465
(1S,3R,5R,7R)-1-methyl-8-(4-methylphenyl)sulfonyl-5-propan-2-yl-4-oxa-8-azatricyclo[5.1.0.03,5]octane
CID 102327207
diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 101468739

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-dimethyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethane-1,2-diol?
The IUPAC name of 1-[4,4-dimethyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethane-1,2-diol (CID 10756585) is 1-[4,4-dimethyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[4,4-dimethyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethane-1,2-diol?
The canonical SMILES for 1-[4,4-dimethyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethane-1,2-diol is Cc1ccc(S(=O)(=O)N2C(C(O)CO)CC2(C)C)cc1.
What is the InChIKey of 1-[4,4-dimethyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethane-1,2-diol?
The InChIKey is ASPZLCDXNKUQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-10-4-6-11(7-5-10)20(18,19)15-12(13(17)9-16)8-14(15,2)3/h4-7,12-13,16-17H,8-9H2,1-3H3.
What are the key properties of 1-[4,4-dimethyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethane-1,2-diol?
1-[4,4-dimethyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethane-1,2-diol has a molecular weight of 299.39 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-dimethyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethane-1,2-diol is sourced from PubChem (CID 10756585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).