2-(pyridin-3-ylmethylsulfonyl)-1,3-benzoxazol-6-amine

C13H11N3O3S — CID 61367044

IUPAC2-(pyridin-3-ylmethylsulfonyl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(S(=O)(=O)Cc3cccnc3)oc2c1
InChIInChI=1S/C13H11N3O3S/c14-10-3-4-11-12(6-10)19-13(16-11)20(17,18)8-9-2-1-5-15-7-9/h1-7H,8,14H2
InChIKeyGOAYFYVCLUUMIG-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.78
Rot. Bonds3

About 2-(pyridin-3-ylmethylsulfonyl)-1,3-benzoxazol-6-amine

2-(pyridin-3-ylmethylsulfonyl)-1,3-benzoxazol-6-amine (PubChem CID 61367044) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 2-(pyridin-3-ylmethylsulfonyl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(pyridin-3-ylmethylsulfonyl)-1,3-benzoxazol-6-amine
PubChem CID61367044
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name2-(pyridin-3-ylmethylsulfonyl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(S(=O)(=O)Cc3cccnc3)oc2c1
InChIInChI=1S/C13H11N3O3S/c14-10-3-4-11-12(6-10)19-13(16-11)20(17,18)8-9-2-1-5-15-7-9/h1-7H,8,14H2
InChIKeyGOAYFYVCLUUMIG-UHFFFAOYSA-N
XLogP1.78
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenylethylsulfonyl)-1,3-benzoxazol-6-amine
CID 61369531
2-(pyridin-3-ylmethyl)-1,3-benzoxazol-6-amine
CID 96604124
4-methyl-3-(pyridin-3-ylmethylsulfonyl)aniline
CID 81191026
2-(2-propylsulfonylethylsulfonyl)-1,3-benzoxazol-6-amine
CID 106728932
2-[(6-amino-1,3-benzoxazol-2-yl)sulfonyl]-N,N-dimethylacetamide
CID 61369532
2-(benzenesulfonylmethyl)-1,3-benzoxazol-6-amine
CID 79999527
2-[(6-amino-1,3-benzoxazol-2-yl)sulfonyl]-N-methyl-N-propan-2-ylacetamide
CID 61367241
2-[(6-amino-1,3-benzoxazol-2-yl)sulfonyl]-N-(cyclopropylmethyl)acetamide
CID 61367431
2-pentan-2-ylsulfonyl-1,3-benzoxazol-6-amine
CID 114012818
2-[(1-methylpyrazol-3-yl)methylsulfonyl]-1,3-benzoxazol-5-amine
CID 82876411
2-(3-methylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine
CID 63195632
pyridin-3-ylmethanesulfonyl chloride
CID 4658302

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-3-ylmethylsulfonyl)-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(pyridin-3-ylmethylsulfonyl)-1,3-benzoxazol-6-amine (CID 61367044) is 2-(pyridin-3-ylmethylsulfonyl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(pyridin-3-ylmethylsulfonyl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(pyridin-3-ylmethylsulfonyl)-1,3-benzoxazol-6-amine is Nc1ccc2nc(S(=O)(=O)Cc3cccnc3)oc2c1.
What is the InChIKey of 2-(pyridin-3-ylmethylsulfonyl)-1,3-benzoxazol-6-amine?
The InChIKey is GOAYFYVCLUUMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c14-10-3-4-11-12(6-10)19-13(16-11)20(17,18)8-9-2-1-5-15-7-9/h1-7H,8,14H2.
What are the key properties of 2-(pyridin-3-ylmethylsulfonyl)-1,3-benzoxazol-6-amine?
2-(pyridin-3-ylmethylsulfonyl)-1,3-benzoxazol-6-amine has a molecular weight of 289.32 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-3-ylmethylsulfonyl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 61367044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).