[(E)-1-amino-2-[(2-butyl-5-methyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate

C23H27FN2O5S — CID 146453845

IUPAC[(E)-1-amino-2-[(2-butyl-5-methyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate
SMILESCCCCc1nc2cc(C)c(OC/C(=C\F)C(N)OS(=O)(=O)c3ccc(C)cc3)cc2o1
InChIInChI=1S/C23H27FN2O5S/c1-4-5-6-22-26-19-11-16(3)20(12-21(19)30-22)29-14-17(13-24)23(25)31-32(27,28)18-9-7-15(2)8-10-18/h7-13,23H,4-6,14,25H2,1-3H3/b17-13+
InChIKeyYNJPFMLZTPRMFP-GHRIWEEISA-N
MW462.54 g/mol
LogP4.71
Rot. Bonds10

About [(E)-1-amino-2-[(2-butyl-5-methyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate

[(E)-1-amino-2-[(2-butyl-5-methyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate (PubChem CID 146453845) has the molecular formula C23H27FN2O5S and a molecular weight of 462.54 g/mol. Its IUPAC name is [(E)-1-amino-2-[(2-butyl-5-methyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-1-amino-2-[(2-butyl-5-methyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate
PubChem CID146453845
Molecular FormulaC23H27FN2O5S
Molecular Weight462.54 g/mol
Exact Mass462.16
IUPAC Name[(E)-1-amino-2-[(2-butyl-5-methyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate
SMILESCCCCc1nc2cc(C)c(OC/C(=C\F)C(N)OS(=O)(=O)c3ccc(C)cc3)cc2o1
InChIInChI=1S/C23H27FN2O5S/c1-4-5-6-22-26-19-11-16(3)20(12-21(19)30-22)29-14-17(13-24)23(25)31-32(27,28)18-9-7-15(2)8-10-18/h7-13,23H,4-6,14,25H2,1-3H3/b17-13+
InChIKeyYNJPFMLZTPRMFP-GHRIWEEISA-N
XLogP4.71
TPSA104.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 54.71
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-butyl-5-methyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-1-amino-2-[(2-butyl-5-methyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate (CID 146453845) is [(E)-1-amino-2-[(2-butyl-5-methyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-1-amino-2-[(2-butyl-5-methyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-1-amino-2-[(2-butyl-5-methyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate is CCCCc1nc2cc(C)c(OC/C(=C\F)C(N)OS(=O)(=O)c3ccc(C)cc3)cc2o1.
What is the InChIKey of [(E)-1-amino-2-[(2-butyl-5-methyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate?
The InChIKey is YNJPFMLZTPRMFP-GHRIWEEISA-N. The full InChI is InChI=1S/C23H27FN2O5S/c1-4-5-6-22-26-19-11-16(3)20(12-21(19)30-22)29-14-17(13-24)23(25)31-32(27,28)18-9-7-15(2)8-10-18/h7-13,23H,4-6,14,25H2,1-3H3/b17-13+.
What are the key properties of [(E)-1-amino-2-[(2-butyl-5-methyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate?
[(E)-1-amino-2-[(2-butyl-5-methyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate has a molecular weight of 462.54 g/mol, XLogP of 4.71, 10 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-butyl-5-methyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 146453845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).