methyl 5-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]pent-4-ynoate

C21H17F3N2O5S — CID 68676394

IUPACmethyl 5-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]pent-4-ynoate
SMILESCOC(=O)CCC#Cc1cc(C(F)(F)F)ccc1NS(=O)(=O)c1ccc2nc(C)oc2c1
InChIInChI=1S/C21H17F3N2O5S/c1-13-25-18-10-8-16(12-19(18)31-13)32(28,29)26-17-9-7-15(21(22,23)24)11-14(17)5-3-4-6-20(27)30-2/h7-12,26H,4,6H2,1-2H3
InChIKeyISLXZLSIAYVGOV-UHFFFAOYSA-N
MW466.44 g/mol
LogP4.26
Rot. Bonds5

About methyl 5-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]pent-4-ynoate

methyl 5-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]pent-4-ynoate (PubChem CID 68676394) has the molecular formula C21H17F3N2O5S and a molecular weight of 466.44 g/mol. Its IUPAC name is methyl 5-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]pent-4-ynoate.

Molecular Properties

Compound Namemethyl 5-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]pent-4-ynoate
PubChem CID68676394
Molecular FormulaC21H17F3N2O5S
Molecular Weight466.44 g/mol
Exact Mass466.08
IUPAC Namemethyl 5-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]pent-4-ynoate
SMILESCOC(=O)CCC#Cc1cc(C(F)(F)F)ccc1NS(=O)(=O)c1ccc2nc(C)oc2c1
InChIInChI=1S/C21H17F3N2O5S/c1-13-25-18-10-8-16(12-19(18)31-13)32(28,29)26-17-9-7-15(21(22,23)24)11-14(17)5-3-4-6-20(27)30-2/h7-12,26H,4,6H2,1-2H3
InChIKeyISLXZLSIAYVGOV-UHFFFAOYSA-N
XLogP4.26
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]pent-4-ynoate?
The IUPAC name of methyl 5-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]pent-4-ynoate (CID 68676394) is methyl 5-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]pent-4-ynoate.
What is the SMILES notation for methyl 5-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]pent-4-ynoate?
The canonical SMILES for methyl 5-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]pent-4-ynoate is COC(=O)CCC#Cc1cc(C(F)(F)F)ccc1NS(=O)(=O)c1ccc2nc(C)oc2c1.
What is the InChIKey of methyl 5-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]pent-4-ynoate?
The InChIKey is ISLXZLSIAYVGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O5S/c1-13-25-18-10-8-16(12-19(18)31-13)32(28,29)26-17-9-7-15(21(22,23)24)11-14(17)5-3-4-6-20(27)30-2/h7-12,26H,4,6H2,1-2H3.
What are the key properties of methyl 5-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]pent-4-ynoate?
methyl 5-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]pent-4-ynoate has a molecular weight of 466.44 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[(2-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-5-(trifluoromethyl)phenyl]pent-4-ynoate is sourced from PubChem (CID 68676394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).