2-pentan-2-ylsulfonyl-1,3-benzoxazol-6-amine

C12H16N2O3S — CID 114012818

IUPAC2-pentan-2-ylsulfonyl-1,3-benzoxazol-6-amine
SMILESCCCC(C)S(=O)(=O)c1nc2ccc(N)cc2o1
InChIInChI=1S/C12H16N2O3S/c1-3-4-8(2)18(15,16)12-14-10-6-5-9(13)7-11(10)17-12/h5-8H,3-4,13H2,1-2H3
InChIKeyYKWFXRFHCKHDKK-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.37
Rot. Bonds4

About 2-pentan-2-ylsulfonyl-1,3-benzoxazol-6-amine

2-pentan-2-ylsulfonyl-1,3-benzoxazol-6-amine (PubChem CID 114012818) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-pentan-2-ylsulfonyl-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-pentan-2-ylsulfonyl-1,3-benzoxazol-6-amine
PubChem CID114012818
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-pentan-2-ylsulfonyl-1,3-benzoxazol-6-amine
SMILESCCCC(C)S(=O)(=O)c1nc2ccc(N)cc2o1
InChIInChI=1S/C12H16N2O3S/c1-3-4-8(2)18(15,16)12-14-10-6-5-9(13)7-11(10)17-12/h5-8H,3-4,13H2,1-2H3
InChIKeyYKWFXRFHCKHDKK-UHFFFAOYSA-N
XLogP2.37
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-propylsulfonylethylsulfonyl)-1,3-benzoxazol-6-amine
CID 106728932
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]acetamide
CID 61369143
2-[(6-amino-1,3-benzoxazol-2-yl)sulfonyl]-N,N-dimethylacetamide
CID 61369532
3-fluoro-4-pentan-2-ylsulfonylaniline
CID 107889499
2-(2-phenylethylsulfonyl)-1,3-benzoxazol-6-amine
CID 61369531
2-[(5-methyl-3-pyridinyl)methylsulfonyl]-1,3-benzoxazol-6-amine
CID 102878453
2-(2-methylbutyl)-1,3-benzoxazol-6-amine
CID 112694836
1-[(6-amino-1,3-benzoxazol-2-yl)amino]pentan-2-ol
CID 113495532
2-(2-methylsulfonylethylsulfonyl)-1,3-benzoxazol-5-amine
CID 61369152
2-N-methyl-2-N-(2-methylsulfonylethyl)-1,3-benzoxazole-2,6-diamine
CID 79892602
2-(3-ethylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine
CID 65095830

Frequently Asked Questions

What is the IUPAC name of 2-pentan-2-ylsulfonyl-1,3-benzoxazol-6-amine?
The IUPAC name of 2-pentan-2-ylsulfonyl-1,3-benzoxazol-6-amine (CID 114012818) is 2-pentan-2-ylsulfonyl-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-pentan-2-ylsulfonyl-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-pentan-2-ylsulfonyl-1,3-benzoxazol-6-amine is CCCC(C)S(=O)(=O)c1nc2ccc(N)cc2o1.
What is the InChIKey of 2-pentan-2-ylsulfonyl-1,3-benzoxazol-6-amine?
The InChIKey is YKWFXRFHCKHDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-3-4-8(2)18(15,16)12-14-10-6-5-9(13)7-11(10)17-12/h5-8H,3-4,13H2,1-2H3.
What are the key properties of 2-pentan-2-ylsulfonyl-1,3-benzoxazol-6-amine?
2-pentan-2-ylsulfonyl-1,3-benzoxazol-6-amine has a molecular weight of 268.34 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentan-2-ylsulfonyl-1,3-benzoxazol-6-amine is sourced from PubChem (CID 114012818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).