methyl (E,4S)-2-methyl-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enoate

C19H21NO4S — CID 134948988

IUPACmethyl (E,4S)-2-methyl-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enoate
SMILESCOC(=O)/C(C)=C/[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C19H21NO4S/c1-14-9-11-17(12-10-14)25(22,23)20-18(13-15(2)19(21)24-3)16-7-5-4-6-8-16/h4-13,18,20H,1-3H3/b15-13+/t18-/m0/s1
InChIKeyXGIUNXCGJFTRCC-DUVHGLKDSA-N
MW359.45 g/mol
LogP3.13
Rot. Bonds6

About methyl (E,4S)-2-methyl-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enoate

methyl (E,4S)-2-methyl-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enoate (PubChem CID 134948988) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is methyl (E,4S)-2-methyl-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-2-methyl-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enoate
PubChem CID134948988
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Namemethyl (E,4S)-2-methyl-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enoate
SMILESCOC(=O)/C(C)=C/[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C19H21NO4S/c1-14-9-11-17(12-10-14)25(22,23)20-18(13-15(2)19(21)24-3)16-7-5-4-6-8-16/h4-13,18,20H,1-3H3/b15-13+/t18-/m0/s1
InChIKeyXGIUNXCGJFTRCC-DUVHGLKDSA-N
XLogP3.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl (E,4S)-2-methyl-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enoate?
The IUPAC name of methyl (E,4S)-2-methyl-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enoate (CID 134948988) is methyl (E,4S)-2-methyl-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enoate.
What is the SMILES notation for methyl (E,4S)-2-methyl-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enoate?
The canonical SMILES for methyl (E,4S)-2-methyl-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enoate is COC(=O)/C(C)=C/[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of methyl (E,4S)-2-methyl-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enoate?
The InChIKey is XGIUNXCGJFTRCC-DUVHGLKDSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-14-9-11-17(12-10-14)25(22,23)20-18(13-15(2)19(21)24-3)16-7-5-4-6-8-16/h4-13,18,20H,1-3H3/b15-13+/t18-/m0/s1.
What are the key properties of methyl (E,4S)-2-methyl-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enoate?
methyl (E,4S)-2-methyl-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enoate has a molecular weight of 359.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-2-methyl-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enoate is sourced from PubChem (CID 134948988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).