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

C14H12N2O3S — CID 79999527

IUPAC2-(benzenesulfonylmethyl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(CS(=O)(=O)c3ccccc3)oc2c1
InChIInChI=1S/C14H12N2O3S/c15-10-6-7-12-13(8-10)19-14(16-12)9-20(17,18)11-4-2-1-3-5-11/h1-8H,9,15H2
InChIKeyLGDDNXLWZXZLTM-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.38
Rot. Bonds3

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

2-(benzenesulfonylmethyl)-1,3-benzoxazol-6-amine (PubChem CID 79999527) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-1,3-benzoxazol-6-amine
PubChem CID79999527
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name2-(benzenesulfonylmethyl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(CS(=O)(=O)c3ccccc3)oc2c1
InChIInChI=1S/C14H12N2O3S/c15-10-6-7-12-13(8-10)19-14(16-12)9-20(17,18)11-4-2-1-3-5-11/h1-8H,9,15H2
InChIKeyLGDDNXLWZXZLTM-UHFFFAOYSA-N
XLogP2.38
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.38
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-[(4-fluorophenyl)sulfonylmethyl]-1,3-benzoxazol-6-amine
CID 79998194
2-benzyl-1,3-benzoxazol-6-amine
CID 39112088
2-(2-phenylethylsulfonyl)-1,3-benzoxazol-6-amine
CID 61369531
2-[(3-methylcyclohexyl)sulfonylmethyl]-1,3-benzoxazol-6-amine
CID 79998646
2-(naphthalen-2-ylmethyl)-1,3-benzoxazol-6-amine
CID 28932107
2-[(4-methylphenyl)methyl]-1,3-benzoxazol-6-amine
CID 43152427
2-(pyridin-3-ylmethylsulfonyl)-1,3-benzoxazol-6-amine
CID 61367044
2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358037
2-[(6-amino-1,3-benzoxazol-2-yl)sulfonyl]acetamide
CID 61369143
1,3-benzoxazol-2-ylmethanesulfonic acid
CID 12745947
2-[(5-methyl-3-pyridinyl)methylsulfonyl]-1,3-benzoxazol-6-amine
CID 102878453
1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpyrrolidine-2,5-dione
CID 79996077

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(benzenesulfonylmethyl)-1,3-benzoxazol-6-amine (CID 79999527) is 2-(benzenesulfonylmethyl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(benzenesulfonylmethyl)-1,3-benzoxazol-6-amine is Nc1ccc2nc(CS(=O)(=O)c3ccccc3)oc2c1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-1,3-benzoxazol-6-amine?
The InChIKey is LGDDNXLWZXZLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c15-10-6-7-12-13(8-10)19-14(16-12)9-20(17,18)11-4-2-1-3-5-11/h1-8H,9,15H2.
What are the key properties of 2-(benzenesulfonylmethyl)-1,3-benzoxazol-6-amine?
2-(benzenesulfonylmethyl)-1,3-benzoxazol-6-amine has a molecular weight of 288.33 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 79999527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).