1-(5-amino-2-methoxy-4-methylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol

C14H22N2O4S — CID 107213040

IUPAC1-(5-amino-2-methoxy-4-methylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol
SMILESCOc1cc(C)c(N)cc1S(=O)(=O)N1CC(O)(C(C)C)C1
InChIInChI=1S/C14H22N2O4S/c1-9(2)14(17)7-16(8-14)21(18,19)13-6-11(15)10(3)5-12(13)20-4/h5-6,9,17H,7-8,15H2,1-4H3
InChIKeyZRZRXGIZXMYODX-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.98
Rot. Bonds4

About 1-(5-amino-2-methoxy-4-methylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol

1-(5-amino-2-methoxy-4-methylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol (PubChem CID 107213040) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-(5-amino-2-methoxy-4-methylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol.

Molecular Properties

Compound Name1-(5-amino-2-methoxy-4-methylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol
PubChem CID107213040
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name1-(5-amino-2-methoxy-4-methylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol
SMILESCOc1cc(C)c(N)cc1S(=O)(=O)N1CC(O)(C(C)C)C1
InChIInChI=1S/C14H22N2O4S/c1-9(2)14(17)7-16(8-14)21(18,19)13-6-11(15)10(3)5-12(13)20-4/h5-6,9,17H,7-8,15H2,1-4H3
InChIKeyZRZRXGIZXMYODX-UHFFFAOYSA-N
XLogP0.98
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-methoxy-4-methylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol?
The IUPAC name of 1-(5-amino-2-methoxy-4-methylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol (CID 107213040) is 1-(5-amino-2-methoxy-4-methylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol.
What is the SMILES notation for 1-(5-amino-2-methoxy-4-methylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol?
The canonical SMILES for 1-(5-amino-2-methoxy-4-methylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol is COc1cc(C)c(N)cc1S(=O)(=O)N1CC(O)(C(C)C)C1.
What is the InChIKey of 1-(5-amino-2-methoxy-4-methylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol?
The InChIKey is ZRZRXGIZXMYODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-9(2)14(17)7-16(8-14)21(18,19)13-6-11(15)10(3)5-12(13)20-4/h5-6,9,17H,7-8,15H2,1-4H3.
What are the key properties of 1-(5-amino-2-methoxy-4-methylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol?
1-(5-amino-2-methoxy-4-methylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol has a molecular weight of 314.41 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-methoxy-4-methylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol is sourced from PubChem (CID 107213040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).