methyl (E)-3-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate

C19H21NO4S — CID 177422417

IUPACmethyl (E)-3-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate
SMILESCOC(=O)/C=C(\C)N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO4S/c1-15-9-11-18(12-10-15)25(22,23)20(16(2)13-19(21)24-3)14-17-7-5-4-6-8-17/h4-13H,14H2,1-3H3/b16-13+
InChIKeyCMLFJUPLHRGLBK-DTQAZKPQSA-N
MW359.45 g/mol
LogP3.26
Rot. Bonds6

About methyl (E)-3-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate

methyl (E)-3-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate (PubChem CID 177422417) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is methyl (E)-3-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate
PubChem CID177422417
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Namemethyl (E)-3-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate
SMILESCOC(=O)/C=C(\C)N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO4S/c1-15-9-11-18(12-10-15)25(22,23)20(16(2)13-19(21)24-3)14-17-7-5-4-6-8-17/h4-13H,14H2,1-3H3/b16-13+
InChIKeyCMLFJUPLHRGLBK-DTQAZKPQSA-N
XLogP3.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide
CID 43995446
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
tert-butyl N-[[benzyl-(4-methylphenyl)sulfonylcarbamoyl]-methylamino]-N-ethylcarbamate
CID 11812570
[(Z)-1-[benzyl-(4-methylphenyl)sulfonylamino]-2-phenylethenyl] 3,5-dimethoxybenzoate
CID 177385033
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
N-benzyl-N-[(E)-1-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)prop-1-enyl]-4-methylbenzenesulfonamide
CID 72736960
N-benzyl-N-[1-(4-fluorophenyl)-3-methylbuta-1,2-dienyl]-4-methylbenzenesulfonamide
CID 71530826
N-benzyl-4-methyl-N-(4-phenylphenyl)benzenesulfonamide
CID 162402411
N-benzyl-4-methyl-N-[(E)-1-pyridin-2-yl-2-trimethylsilylethenyl]benzenesulfonamide
CID 101172642
methyl (E)-3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 102471627
N-benzyl-4-methyl-N-[(E)-4-(4-methylphenyl)but-3-en-1-ynyl]benzenesulfonamide
CID 135074869
N-benzyl-N-[(E)-1-(4-methoxyphenyl)-2-naphthalen-1-yl-2-phenylethenyl]-4-methylbenzenesulfonamide
CID 154720580

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate?
The IUPAC name of methyl (E)-3-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate (CID 177422417) is methyl (E)-3-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate?
The canonical SMILES for methyl (E)-3-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate is COC(=O)/C=C(\C)N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-3-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate?
The InChIKey is CMLFJUPLHRGLBK-DTQAZKPQSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-15-9-11-18(12-10-15)25(22,23)20(16(2)13-19(21)24-3)14-17-7-5-4-6-8-17/h4-13H,14H2,1-3H3/b16-13+.
What are the key properties of methyl (E)-3-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate?
methyl (E)-3-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate has a molecular weight of 359.45 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate is sourced from PubChem (CID 177422417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).