N-[[2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-benzoxazol-7-yl]methyl]prop-2-enamide

C19H15F3N2O4S — CID 151828050

IUPACN-[[2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-benzoxazol-7-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2nc(C)oc12
InChIInChI=1S/C19H15F3N2O4S/c1-3-16(25)23-10-12-4-9-15(17-18(12)28-11(2)24-17)29(26,27)14-7-5-13(6-8-14)19(20,21)22/h3-9H,1,10H2,2H3,(H,23,25)
InChIKeySEBDBRWVKNVNKW-UHFFFAOYSA-N
MW424.40 g/mol
LogP3.79
Rot. Bonds5

About N-[[2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-benzoxazol-7-yl]methyl]prop-2-enamide

N-[[2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-benzoxazol-7-yl]methyl]prop-2-enamide (PubChem CID 151828050) has the molecular formula C19H15F3N2O4S and a molecular weight of 424.40 g/mol. Its IUPAC name is N-[[2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-benzoxazol-7-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-benzoxazol-7-yl]methyl]prop-2-enamide
PubChem CID151828050
Molecular FormulaC19H15F3N2O4S
Molecular Weight424.40 g/mol
Exact Mass424.07
IUPAC NameN-[[2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-benzoxazol-7-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2nc(C)oc12
InChIInChI=1S/C19H15F3N2O4S/c1-3-16(25)23-10-12-4-9-15(17-18(12)28-11(2)24-17)29(26,27)14-7-5-13(6-8-14)19(20,21)22/h3-9H,1,10H2,2H3,(H,23,25)
InChIKeySEBDBRWVKNVNKW-UHFFFAOYSA-N
XLogP3.79
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-benzoxazol-7-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-benzoxazol-7-yl]methyl]prop-2-enamide (CID 151828050) is N-[[2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-benzoxazol-7-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-benzoxazol-7-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-benzoxazol-7-yl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2nc(C)oc12.
What is the InChIKey of N-[[2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-benzoxazol-7-yl]methyl]prop-2-enamide?
The InChIKey is SEBDBRWVKNVNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O4S/c1-3-16(25)23-10-12-4-9-15(17-18(12)28-11(2)24-17)29(26,27)14-7-5-13(6-8-14)19(20,21)22/h3-9H,1,10H2,2H3,(H,23,25).
What are the key properties of N-[[2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-benzoxazol-7-yl]methyl]prop-2-enamide?
N-[[2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-benzoxazol-7-yl]methyl]prop-2-enamide has a molecular weight of 424.40 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-benzoxazol-7-yl]methyl]prop-2-enamide is sourced from PubChem (CID 151828050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).