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

C28H32N2O4S — CID 122218830

IUPACpropyl (E)-3-(benzylamino)-2-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate
SMILESCCCOC(=O)/C(=C(/C)NCc1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H32N2O4S/c1-4-19-34-28(31)27(23(3)29-20-24-11-7-5-8-12-24)30(21-25-13-9-6-10-14-25)35(32,33)26-17-15-22(2)16-18-26/h5-18,29H,4,19-21H2,1-3H3/b27-23+
InChIKeyDMRFVSJPUVFEGN-SLEBQGDGSA-N
MW492.64 g/mol
LogP5.16
Rot. Bonds11

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

propyl (E)-3-(benzylamino)-2-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate (PubChem CID 122218830) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is propyl (E)-3-(benzylamino)-2-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate.

Molecular Properties

Compound Namepropyl (E)-3-(benzylamino)-2-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate
PubChem CID122218830
Molecular FormulaC28H32N2O4S
Molecular Weight492.64 g/mol
Exact Mass492.21
IUPAC Namepropyl (E)-3-(benzylamino)-2-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate
SMILESCCCOC(=O)/C(=C(/C)NCc1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H32N2O4S/c1-4-19-34-28(31)27(23(3)29-20-24-11-7-5-8-12-24)30(21-25-13-9-6-10-14-25)35(32,33)26-17-15-22(2)16-18-26/h5-18,29H,4,19-21H2,1-3H3/b27-23+
InChIKeyDMRFVSJPUVFEGN-SLEBQGDGSA-N
XLogP5.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 55.16
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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Related Compounds

[2-(Benzhydrylamino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2419462
[2-(benzylamino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2346946
[(E)-3-(benzylamino)-1-ethoxy-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate
CID 176441034
ethyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate
CID 15354612
dimethyl (E)-2-[1,3-diphenylprop-2-ynyl-(4-methylphenyl)sulfonylamino]but-2-enedioate
CID 101562626
methyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate
CID 134877982
methyl (Z)-2-[benzyl-(4-methylphenyl)sulfonylamino]hept-2-enoate
CID 134958918
ethyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-phenylprop-2-enoate
CID 135072483
[(E)-3-(benzylamino)-1-methoxy-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate
CID 176442675
dimethyl (E)-2-[[3-(4-fluorophenyl)-1-phenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]but-2-enedioate
CID 73212227
dimethyl (E)-2-[[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]but-2-enedioate
CID 101562628
N,N-dibenzyl-4-(1,7-dioxa-4,10-diazacyclododec-4-ylmethyl)benzenesulfonamide
CID 25072282

Frequently Asked Questions

What is the IUPAC name of propyl (E)-3-(benzylamino)-2-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate?
The IUPAC name of propyl (E)-3-(benzylamino)-2-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate (CID 122218830) is propyl (E)-3-(benzylamino)-2-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate.
What is the SMILES notation for propyl (E)-3-(benzylamino)-2-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate?
The canonical SMILES for propyl (E)-3-(benzylamino)-2-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate is CCCOC(=O)/C(=C(/C)NCc1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of propyl (E)-3-(benzylamino)-2-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate?
The InChIKey is DMRFVSJPUVFEGN-SLEBQGDGSA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-4-19-34-28(31)27(23(3)29-20-24-11-7-5-8-12-24)30(21-25-13-9-6-10-14-25)35(32,33)26-17-15-22(2)16-18-26/h5-18,29H,4,19-21H2,1-3H3/b27-23+.
What are the key properties of propyl (E)-3-(benzylamino)-2-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate?
propyl (E)-3-(benzylamino)-2-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate has a molecular weight of 492.64 g/mol, XLogP of 5.16, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (E)-3-(benzylamino)-2-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate is sourced from PubChem (CID 122218830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).