2-methylidenebutanoic acid;(E)-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]but-2-ene-2-sulfonamide

C23H23F3N2O5S — CID 143112577

IUPAC2-methylidenebutanoic acid;(E)-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]but-2-ene-2-sulfonamide
SMILESC/C=C(\C)S(=O)(=O)Nc1ccc2oc(-c3ccc(C(F)(F)F)cc3)nc2c1.C=C(CC)C(=O)O
InChIInChI=1S/C18H15F3N2O3S.C5H8O2/c1-3-11(2)27(24,25)23-14-8-9-16-15(10-14)22-17(26-16)12-4-6-13(7-5-12)18(19,20)21;1-3-4(2)5(6)7/h3-10,23H,1-2H3;2-3H2,1H3,(H,6,7)/b11-3+;
InChIKeyPDYQYPSVSKZCIA-KODGKZAJSA-N
MW496.51 g/mol
LogP6.22
Rot. Bonds6

About 2-methylidenebutanoic acid;(E)-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]but-2-ene-2-sulfonamide

2-methylidenebutanoic acid;(E)-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]but-2-ene-2-sulfonamide (PubChem CID 143112577) has the molecular formula C23H23F3N2O5S and a molecular weight of 496.51 g/mol. Its IUPAC name is 2-methylidenebutanoic acid;(E)-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]but-2-ene-2-sulfonamide.

Molecular Properties

Compound Name2-methylidenebutanoic acid;(E)-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]but-2-ene-2-sulfonamide
PubChem CID143112577
Molecular FormulaC23H23F3N2O5S
Molecular Weight496.51 g/mol
Exact Mass496.13
IUPAC Name2-methylidenebutanoic acid;(E)-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]but-2-ene-2-sulfonamide
SMILESC/C=C(\C)S(=O)(=O)Nc1ccc2oc(-c3ccc(C(F)(F)F)cc3)nc2c1.C=C(CC)C(=O)O
InChIInChI=1S/C18H15F3N2O3S.C5H8O2/c1-3-11(2)27(24,25)23-14-8-9-16-15(10-14)22-17(26-16)12-4-6-13(7-5-12)18(19,20)21;1-3-4(2)5(6)7/h3-10,23H,1-2H3;2-3H2,1H3,(H,6,7)/b11-3+;
InChIKeyPDYQYPSVSKZCIA-KODGKZAJSA-N
XLogP6.22
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.51
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 17172258
2-(trifluoromethyl)-N-[4-[5-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide
CID 134133803
2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde
CID 145125429
N-(2-phenyl-1,3-benzoxazol-5-yl)methanesulfonamide
CID 155526717
2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]sulfamoyl]benzoic acid
CID 142685055
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide
CID 17101697
N-ethyl-N-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
CID 25310917
2-(4-ethylsulfinylphenyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 118035627
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 21211482
N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2,2,2-trifluoroacetamide
CID 17334885
N-[(1-ethylpyrazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
CID 25297143
[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methanamine
CID 82357703

Frequently Asked Questions

What is the IUPAC name of 2-methylidenebutanoic acid;(E)-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]but-2-ene-2-sulfonamide?
The IUPAC name of 2-methylidenebutanoic acid;(E)-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]but-2-ene-2-sulfonamide (CID 143112577) is 2-methylidenebutanoic acid;(E)-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]but-2-ene-2-sulfonamide.
What is the SMILES notation for 2-methylidenebutanoic acid;(E)-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]but-2-ene-2-sulfonamide?
The canonical SMILES for 2-methylidenebutanoic acid;(E)-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]but-2-ene-2-sulfonamide is C/C=C(\C)S(=O)(=O)Nc1ccc2oc(-c3ccc(C(F)(F)F)cc3)nc2c1.C=C(CC)C(=O)O.
What is the InChIKey of 2-methylidenebutanoic acid;(E)-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]but-2-ene-2-sulfonamide?
The InChIKey is PDYQYPSVSKZCIA-KODGKZAJSA-N. The full InChI is InChI=1S/C18H15F3N2O3S.C5H8O2/c1-3-11(2)27(24,25)23-14-8-9-16-15(10-14)22-17(26-16)12-4-6-13(7-5-12)18(19,20)21;1-3-4(2)5(6)7/h3-10,23H,1-2H3;2-3H2,1H3,(H,6,7)/b11-3+;.
What are the key properties of 2-methylidenebutanoic acid;(E)-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]but-2-ene-2-sulfonamide?
2-methylidenebutanoic acid;(E)-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]but-2-ene-2-sulfonamide has a molecular weight of 496.51 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutanoic acid;(E)-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]but-2-ene-2-sulfonamide is sourced from PubChem (CID 143112577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).