1-(3-amino-2,4-dimethylphenyl)sulfonylazetidin-3-ol

C11H16N2O3S — CID 114240450

IUPAC1-(3-amino-2,4-dimethylphenyl)sulfonylazetidin-3-ol
SMILESCc1ccc(S(=O)(=O)N2CC(O)C2)c(C)c1N
InChIInChI=1S/C11H16N2O3S/c1-7-3-4-10(8(2)11(7)12)17(15,16)13-5-9(14)6-13/h3-4,9,14H,5-6,12H2,1-2H3
InChIKeyKAQWZEHGWVBZGL-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.25
Rot. Bonds2

About 1-(3-amino-2,4-dimethylphenyl)sulfonylazetidin-3-ol

1-(3-amino-2,4-dimethylphenyl)sulfonylazetidin-3-ol (PubChem CID 114240450) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 1-(3-amino-2,4-dimethylphenyl)sulfonylazetidin-3-ol.

Molecular Properties

Compound Name1-(3-amino-2,4-dimethylphenyl)sulfonylazetidin-3-ol
PubChem CID114240450
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name1-(3-amino-2,4-dimethylphenyl)sulfonylazetidin-3-ol
SMILESCc1ccc(S(=O)(=O)N2CC(O)C2)c(C)c1N
InChIInChI=1S/C11H16N2O3S/c1-7-3-4-10(8(2)11(7)12)17(15,16)13-5-9(14)6-13/h3-4,9,14H,5-6,12H2,1-2H3
InChIKeyKAQWZEHGWVBZGL-UHFFFAOYSA-N
XLogP0.25
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-tert-butyl-2-methylphenyl)sulfonylazetidin-3-ol
CID 78924731
(2S,6S)-2,6-dimethyl-4-(2,3,4-trimethylphenyl)sulfonylmorpholine
CID 7177601
1-(3-amino-5-chloro-2-methylphenyl)sulfonylazetidin-3-ol
CID 107212153
1-(2-amino-4-fluorophenyl)sulfonylazetidin-3-ol
CID 107212176
1-(2-amino-4-bromophenyl)sulfonylazetidin-3-ol
CID 107212161
1-(2-amino-4-methoxyphenyl)sulfonylazetidin-3-ol
CID 107212187
(3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol
CID 71683265
1-(2-fluoro-5-methylphenyl)sulfonylazetidin-3-ol
CID 63105517
1-(3-amino-4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 62918017
(3S,4R)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidine-3,4-diol
CID 79410588
1-(4-fluorophenyl)sulfonylazetidin-3-ol
CID 63106433
(3R)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291101

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2,4-dimethylphenyl)sulfonylazetidin-3-ol?
The IUPAC name of 1-(3-amino-2,4-dimethylphenyl)sulfonylazetidin-3-ol (CID 114240450) is 1-(3-amino-2,4-dimethylphenyl)sulfonylazetidin-3-ol.
What is the SMILES notation for 1-(3-amino-2,4-dimethylphenyl)sulfonylazetidin-3-ol?
The canonical SMILES for 1-(3-amino-2,4-dimethylphenyl)sulfonylazetidin-3-ol is Cc1ccc(S(=O)(=O)N2CC(O)C2)c(C)c1N.
What is the InChIKey of 1-(3-amino-2,4-dimethylphenyl)sulfonylazetidin-3-ol?
The InChIKey is KAQWZEHGWVBZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-7-3-4-10(8(2)11(7)12)17(15,16)13-5-9(14)6-13/h3-4,9,14H,5-6,12H2,1-2H3.
What are the key properties of 1-(3-amino-2,4-dimethylphenyl)sulfonylazetidin-3-ol?
1-(3-amino-2,4-dimethylphenyl)sulfonylazetidin-3-ol has a molecular weight of 256.33 g/mol, XLogP of 0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2,4-dimethylphenyl)sulfonylazetidin-3-ol is sourced from PubChem (CID 114240450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).