2-(2-phenylethylsulfonyl)-1,3-benzoxazol-6-amine

C15H14N2O3S — CID 61369531

IUPAC2-(2-phenylethylsulfonyl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(S(=O)(=O)CCc3ccccc3)oc2c1
InChIInChI=1S/C15H14N2O3S/c16-12-6-7-13-14(10-12)20-15(17-13)21(18,19)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9,16H2
InChIKeySJTWJRRKVJZGLY-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.43
Rot. Bonds4

About 2-(2-phenylethylsulfonyl)-1,3-benzoxazol-6-amine

2-(2-phenylethylsulfonyl)-1,3-benzoxazol-6-amine (PubChem CID 61369531) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-(2-phenylethylsulfonyl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(2-phenylethylsulfonyl)-1,3-benzoxazol-6-amine
PubChem CID61369531
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name2-(2-phenylethylsulfonyl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(S(=O)(=O)CCc3ccccc3)oc2c1
InChIInChI=1S/C15H14N2O3S/c16-12-6-7-13-14(10-12)20-15(17-13)21(18,19)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9,16H2
InChIKeySJTWJRRKVJZGLY-UHFFFAOYSA-N
XLogP2.43
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
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 2-(2-phenylethylsulfonyl)-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(2-phenylethylsulfonyl)-1,3-benzoxazol-6-amine (CID 61369531) is 2-(2-phenylethylsulfonyl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(2-phenylethylsulfonyl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(2-phenylethylsulfonyl)-1,3-benzoxazol-6-amine is Nc1ccc2nc(S(=O)(=O)CCc3ccccc3)oc2c1.
What is the InChIKey of 2-(2-phenylethylsulfonyl)-1,3-benzoxazol-6-amine?
The InChIKey is SJTWJRRKVJZGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c16-12-6-7-13-14(10-12)20-15(17-13)21(18,19)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9,16H2.
What are the key properties of 2-(2-phenylethylsulfonyl)-1,3-benzoxazol-6-amine?
2-(2-phenylethylsulfonyl)-1,3-benzoxazol-6-amine has a molecular weight of 302.36 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethylsulfonyl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 61369531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).