2-[(4-fluorophenyl)sulfonylmethyl]-1,3-benzoxazol-6-amine

C14H11FN2O3S — CID 79998194

IUPAC2-[(4-fluorophenyl)sulfonylmethyl]-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(CS(=O)(=O)c3ccc(F)cc3)oc2c1
InChIInChI=1S/C14H11FN2O3S/c15-9-1-4-11(5-2-9)21(18,19)8-14-17-12-6-3-10(16)7-13(12)20-14/h1-7H,8,16H2
InChIKeyVTVPCNWKOPVJPN-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.52
Rot. Bonds3

About 2-[(4-fluorophenyl)sulfonylmethyl]-1,3-benzoxazol-6-amine

2-[(4-fluorophenyl)sulfonylmethyl]-1,3-benzoxazol-6-amine (PubChem CID 79998194) has the molecular formula C14H11FN2O3S and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)sulfonylmethyl]-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)sulfonylmethyl]-1,3-benzoxazol-6-amine
PubChem CID79998194
Molecular FormulaC14H11FN2O3S
Molecular Weight306.32 g/mol
Exact Mass306.05
IUPAC Name2-[(4-fluorophenyl)sulfonylmethyl]-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(CS(=O)(=O)c3ccc(F)cc3)oc2c1
InChIInChI=1S/C14H11FN2O3S/c15-9-1-4-11(5-2-9)21(18,19)8-14-17-12-6-3-10(16)7-13(12)20-14/h1-7H,8,16H2
InChIKeyVTVPCNWKOPVJPN-UHFFFAOYSA-N
XLogP2.52
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.52
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-[(4-fluorophenyl)sulfonylmethyl]-1,3-benzoxazol-6-amine?
The IUPAC name of 2-[(4-fluorophenyl)sulfonylmethyl]-1,3-benzoxazol-6-amine (CID 79998194) is 2-[(4-fluorophenyl)sulfonylmethyl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-[(4-fluorophenyl)sulfonylmethyl]-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-[(4-fluorophenyl)sulfonylmethyl]-1,3-benzoxazol-6-amine is Nc1ccc2nc(CS(=O)(=O)c3ccc(F)cc3)oc2c1.
What is the InChIKey of 2-[(4-fluorophenyl)sulfonylmethyl]-1,3-benzoxazol-6-amine?
The InChIKey is VTVPCNWKOPVJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O3S/c15-9-1-4-11(5-2-9)21(18,19)8-14-17-12-6-3-10(16)7-13(12)20-14/h1-7H,8,16H2.
What are the key properties of 2-[(4-fluorophenyl)sulfonylmethyl]-1,3-benzoxazol-6-amine?
2-[(4-fluorophenyl)sulfonylmethyl]-1,3-benzoxazol-6-amine has a molecular weight of 306.32 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)sulfonylmethyl]-1,3-benzoxazol-6-amine is sourced from PubChem (CID 79998194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).