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

C22H25FN2O5S — CID 146454044

IUPAC[(Z)-1-amino-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate
SMILESCCCCc1nc2ccc(OC/C(=C/F)C(N)OS(=O)(=O)c3ccc(C)cc3)cc2o1
InChIInChI=1S/C22H25FN2O5S/c1-3-4-5-21-25-19-11-8-17(12-20(19)29-21)28-14-16(13-23)22(24)30-31(26,27)18-9-6-15(2)7-10-18/h6-13,22H,3-5,14,24H2,1-2H3/b16-13-
InChIKeyXDHDTJJGXUOQCW-SSZFMOIBSA-N
MW448.52 g/mol
LogP4.40
Rot. Bonds10

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

[(Z)-1-amino-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate (PubChem CID 146454044) has the molecular formula C22H25FN2O5S and a molecular weight of 448.52 g/mol. Its IUPAC name is [(Z)-1-amino-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-1-amino-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate
PubChem CID146454044
Molecular FormulaC22H25FN2O5S
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC Name[(Z)-1-amino-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate
SMILESCCCCc1nc2ccc(OC/C(=C/F)C(N)OS(=O)(=O)c3ccc(C)cc3)cc2o1
InChIInChI=1S/C22H25FN2O5S/c1-3-4-5-21-25-19-11-8-17(12-20(19)29-21)28-14-16(13-23)22(24)30-31(26,27)18-9-6-15(2)7-10-18/h6-13,22H,3-5,14,24H2,1-2H3/b16-13-
InChIKeyXDHDTJJGXUOQCW-SSZFMOIBSA-N
XLogP4.40
TPSA104.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.40
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 [(Z)-1-amino-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(Z)-1-amino-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate (CID 146454044) is [(Z)-1-amino-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-1-amino-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-1-amino-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate is CCCCc1nc2ccc(OC/C(=C/F)C(N)OS(=O)(=O)c3ccc(C)cc3)cc2o1.
What is the InChIKey of [(Z)-1-amino-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate?
The InChIKey is XDHDTJJGXUOQCW-SSZFMOIBSA-N. The full InChI is InChI=1S/C22H25FN2O5S/c1-3-4-5-21-25-19-11-8-17(12-20(19)29-21)28-14-16(13-23)22(24)30-31(26,27)18-9-6-15(2)7-10-18/h6-13,22H,3-5,14,24H2,1-2H3/b16-13-.
What are the key properties of [(Z)-1-amino-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate?
[(Z)-1-amino-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate has a molecular weight of 448.52 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-amino-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 146454044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).