[(E)-1-amino-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate

C22H25FN2O5S — CID 146453982

IUPAC[(E)-1-amino-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(N)/C(=C/F)COc2ccc3nc(C(C)(C)C)oc3c2)cc1
InChIInChI=1S/C22H25FN2O5S/c1-14-5-8-17(9-6-14)31(26,27)30-20(24)15(12-23)13-28-16-7-10-18-19(11-16)29-21(25-18)22(2,3)4/h5-12,20H,13,24H2,1-4H3/b15-12+
InChIKeySAXAKNNZVPZGLK-NTCAYCPXSA-N
MW448.52 g/mol
LogP4.36
Rot. Bonds7

About [(E)-1-amino-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate

[(E)-1-amino-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate (PubChem CID 146453982) has the molecular formula C22H25FN2O5S and a molecular weight of 448.52 g/mol. Its IUPAC name is [(E)-1-amino-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-1-amino-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate
PubChem CID146453982
Molecular FormulaC22H25FN2O5S
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC Name[(E)-1-amino-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(N)/C(=C/F)COc2ccc3nc(C(C)(C)C)oc3c2)cc1
InChIInChI=1S/C22H25FN2O5S/c1-14-5-8-17(9-6-14)31(26,27)30-20(24)15(12-23)13-28-16-7-10-18-19(11-16)29-21(25-18)22(2,3)4/h5-12,20H,13,24H2,1-4H3/b15-12+
InChIKeySAXAKNNZVPZGLK-NTCAYCPXSA-N
XLogP4.36
TPSA104.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-amino-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-1-amino-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate (CID 146453982) is [(E)-1-amino-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-1-amino-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-1-amino-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(N)/C(=C/F)COc2ccc3nc(C(C)(C)C)oc3c2)cc1.
What is the InChIKey of [(E)-1-amino-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate?
The InChIKey is SAXAKNNZVPZGLK-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H25FN2O5S/c1-14-5-8-17(9-6-14)31(26,27)30-20(24)15(12-23)13-28-16-7-10-18-19(11-16)29-21(25-18)22(2,3)4/h5-12,20H,13,24H2,1-4H3/b15-12+.
What are the key properties of [(E)-1-amino-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate?
[(E)-1-amino-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate has a molecular weight of 448.52 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-amino-2-[(2-tert-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 146453982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).