methyl (E)-3-[[(1S)-1,3-diphenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]-4,4,4-trifluorobut-2-enoate

C27H22F3NO4S — CID 139041239

IUPACmethyl (E)-3-[[(1S)-1,3-diphenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]-4,4,4-trifluorobut-2-enoate
SMILESCOC(=O)/C=C(/N([C@H](C#Cc1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C27H22F3NO4S/c1-20-13-16-23(17-14-20)36(33,34)31(25(27(28,29)30)19-26(32)35-2)24(22-11-7-4-8-12-22)18-15-21-9-5-3-6-10-21/h3-14,16-17,19,24H,1-2H3/b25-19+/t24-/m1/s1
InChIKeyOYNUYRHKXACIHZ-BLJGPLFWSA-N
MW513.54 g/mol
LogP5.40
Rot. Bonds6

About methyl (E)-3-[[(1S)-1,3-diphenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]-4,4,4-trifluorobut-2-enoate

methyl (E)-3-[[(1S)-1,3-diphenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]-4,4,4-trifluorobut-2-enoate (PubChem CID 139041239) has the molecular formula C27H22F3NO4S and a molecular weight of 513.54 g/mol. Its IUPAC name is methyl (E)-3-[[(1S)-1,3-diphenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[[(1S)-1,3-diphenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]-4,4,4-trifluorobut-2-enoate
PubChem CID139041239
Molecular FormulaC27H22F3NO4S
Molecular Weight513.54 g/mol
Exact Mass513.12
IUPAC Namemethyl (E)-3-[[(1S)-1,3-diphenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]-4,4,4-trifluorobut-2-enoate
SMILESCOC(=O)/C=C(/N([C@H](C#Cc1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C27H22F3NO4S/c1-20-13-16-23(17-14-20)36(33,34)31(25(27(28,29)30)19-26(32)35-2)24(22-11-7-4-8-12-22)18-15-21-9-5-3-6-10-21/h3-14,16-17,19,24H,1-2H3/b25-19+/t24-/m1/s1
InChIKeyOYNUYRHKXACIHZ-BLJGPLFWSA-N
XLogP5.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[[(1S)-1,3-diphenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]-4,4,4-trifluorobut-2-enoate?
The IUPAC name of methyl (E)-3-[[(1S)-1,3-diphenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]-4,4,4-trifluorobut-2-enoate (CID 139041239) is methyl (E)-3-[[(1S)-1,3-diphenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for methyl (E)-3-[[(1S)-1,3-diphenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for methyl (E)-3-[[(1S)-1,3-diphenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]-4,4,4-trifluorobut-2-enoate is COC(=O)/C=C(/N([C@H](C#Cc1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of methyl (E)-3-[[(1S)-1,3-diphenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]-4,4,4-trifluorobut-2-enoate?
The InChIKey is OYNUYRHKXACIHZ-BLJGPLFWSA-N. The full InChI is InChI=1S/C27H22F3NO4S/c1-20-13-16-23(17-14-20)36(33,34)31(25(27(28,29)30)19-26(32)35-2)24(22-11-7-4-8-12-22)18-15-21-9-5-3-6-10-21/h3-14,16-17,19,24H,1-2H3/b25-19+/t24-/m1/s1.
What are the key properties of methyl (E)-3-[[(1S)-1,3-diphenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]-4,4,4-trifluorobut-2-enoate?
methyl (E)-3-[[(1S)-1,3-diphenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]-4,4,4-trifluorobut-2-enoate has a molecular weight of 513.54 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[[(1S)-1,3-diphenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 139041239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).