methyl 6-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]hex-5-ynoate

C22H19F3N2O5S — CID 68677816

IUPACmethyl 6-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]hex-5-ynoate
SMILESCOC(=O)CCCC#Cc1cc(C(F)(F)F)ccc1NS(=O)(=O)c1ccc2nc(C)oc2c1
InChIInChI=1S/C22H19F3N2O5S/c1-14-26-19-11-9-17(13-20(19)32-14)33(29,30)27-18-10-8-16(22(23,24)25)12-15(18)6-4-3-5-7-21(28)31-2/h8-13,27H,3,5,7H2,1-2H3
InChIKeyAASFYOYILZIDSB-UHFFFAOYSA-N
MW480.46 g/mol
LogP4.65
Rot. Bonds6

About methyl 6-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]hex-5-ynoate

methyl 6-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]hex-5-ynoate (PubChem CID 68677816) has the molecular formula C22H19F3N2O5S and a molecular weight of 480.46 g/mol. Its IUPAC name is methyl 6-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]hex-5-ynoate.

Molecular Properties

Compound Namemethyl 6-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]hex-5-ynoate
PubChem CID68677816
Molecular FormulaC22H19F3N2O5S
Molecular Weight480.46 g/mol
Exact Mass480.10
IUPAC Namemethyl 6-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]hex-5-ynoate
SMILESCOC(=O)CCCC#Cc1cc(C(F)(F)F)ccc1NS(=O)(=O)c1ccc2nc(C)oc2c1
InChIInChI=1S/C22H19F3N2O5S/c1-14-26-19-11-9-17(13-20(19)32-14)33(29,30)27-18-10-8-16(22(23,24)25)12-15(18)6-4-3-5-7-21(28)31-2/h8-13,27H,3,5,7H2,1-2H3
InChIKeyAASFYOYILZIDSB-UHFFFAOYSA-N
XLogP4.65
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]hex-5-ynoate?
The IUPAC name of methyl 6-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]hex-5-ynoate (CID 68677816) is methyl 6-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]hex-5-ynoate.
What is the SMILES notation for methyl 6-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]hex-5-ynoate?
The canonical SMILES for methyl 6-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]hex-5-ynoate is COC(=O)CCCC#Cc1cc(C(F)(F)F)ccc1NS(=O)(=O)c1ccc2nc(C)oc2c1.
What is the InChIKey of methyl 6-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]hex-5-ynoate?
The InChIKey is AASFYOYILZIDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O5S/c1-14-26-19-11-9-17(13-20(19)32-14)33(29,30)27-18-10-8-16(22(23,24)25)12-15(18)6-4-3-5-7-21(28)31-2/h8-13,27H,3,5,7H2,1-2H3.
What are the key properties of methyl 6-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]hex-5-ynoate?
methyl 6-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]hex-5-ynoate has a molecular weight of 480.46 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]hex-5-ynoate is sourced from PubChem (CID 68677816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).