2-[(5-methyl-3-pyridinyl)methylsulfonyl]-1,3-benzoxazol-6-amine

C14H13N3O3S — CID 102878453

IUPAC2-[(5-methyl-3-pyridinyl)methylsulfonyl]-1,3-benzoxazol-6-amine
SMILESCc1cncc(CS(=O)(=O)c2nc3ccc(N)cc3o2)c1
InChIInChI=1S/C14H13N3O3S/c1-9-4-10(7-16-6-9)8-21(18,19)14-17-12-3-2-11(15)5-13(12)20-14/h2-7H,8,15H2,1H3
InChIKeyRCQNWLUEGUWDOI-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.09
Rot. Bonds3

About 2-[(5-methyl-3-pyridinyl)methylsulfonyl]-1,3-benzoxazol-6-amine

2-[(5-methyl-3-pyridinyl)methylsulfonyl]-1,3-benzoxazol-6-amine (PubChem CID 102878453) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[(5-methyl-3-pyridinyl)methylsulfonyl]-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-[(5-methyl-3-pyridinyl)methylsulfonyl]-1,3-benzoxazol-6-amine
PubChem CID102878453
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name2-[(5-methyl-3-pyridinyl)methylsulfonyl]-1,3-benzoxazol-6-amine
SMILESCc1cncc(CS(=O)(=O)c2nc3ccc(N)cc3o2)c1
InChIInChI=1S/C14H13N3O3S/c1-9-4-10(7-16-6-9)8-21(18,19)14-17-12-3-2-11(15)5-13(12)20-14/h2-7H,8,15H2,1H3
InChIKeyRCQNWLUEGUWDOI-UHFFFAOYSA-N
XLogP2.09
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.09
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-(pyridin-3-ylmethylsulfonyl)-1,3-benzoxazol-6-amine
CID 61367044
2-[(6-amino-1,3-benzoxazol-2-yl)sulfonyl]acetamide
CID 61369143
2-(2-propylsulfonylethylsulfonyl)-1,3-benzoxazol-6-amine
CID 106728932
2-(2-phenylethylsulfonyl)-1,3-benzoxazol-6-amine
CID 61369531
2-[(6-amino-1,3-benzoxazol-2-yl)sulfonyl]-N,N-dimethylacetamide
CID 61369532
2-[(6-amino-1,3-benzoxazol-2-yl)sulfonyl]-N-methyl-N-propan-2-ylacetamide
CID 61367241
2-pentan-2-ylsulfonyl-1,3-benzoxazol-6-amine
CID 114012818
2-(3-methylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine
CID 63195632
2-(benzenesulfonylmethyl)-1,3-benzoxazol-6-amine
CID 79999527
2-[(1-methylpyrazol-3-yl)methylsulfonyl]-1,3-benzoxazol-5-amine
CID 82876411
2-(2-methylsulfonylethylsulfonyl)-1,3-benzoxazol-5-amine
CID 61369152
2-[(6-amino-1,3-benzoxazol-2-yl)sulfonyl]-N-(cyclopropylmethyl)acetamide
CID 61367431

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-3-pyridinyl)methylsulfonyl]-1,3-benzoxazol-6-amine?
The IUPAC name of 2-[(5-methyl-3-pyridinyl)methylsulfonyl]-1,3-benzoxazol-6-amine (CID 102878453) is 2-[(5-methyl-3-pyridinyl)methylsulfonyl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-[(5-methyl-3-pyridinyl)methylsulfonyl]-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-[(5-methyl-3-pyridinyl)methylsulfonyl]-1,3-benzoxazol-6-amine is Cc1cncc(CS(=O)(=O)c2nc3ccc(N)cc3o2)c1.
What is the InChIKey of 2-[(5-methyl-3-pyridinyl)methylsulfonyl]-1,3-benzoxazol-6-amine?
The InChIKey is RCQNWLUEGUWDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-9-4-10(7-16-6-9)8-21(18,19)14-17-12-3-2-11(15)5-13(12)20-14/h2-7H,8,15H2,1H3.
What are the key properties of 2-[(5-methyl-3-pyridinyl)methylsulfonyl]-1,3-benzoxazol-6-amine?
2-[(5-methyl-3-pyridinyl)methylsulfonyl]-1,3-benzoxazol-6-amine has a molecular weight of 303.34 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-3-pyridinyl)methylsulfonyl]-1,3-benzoxazol-6-amine is sourced from PubChem (CID 102878453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).