methyl [(Z)-4-[(4-methylphenyl)sulfonyl-(2-oxoethyl)amino]but-2-enyl] carbonate

C15H19NO6S — CID 25150175

IUPACmethyl [(Z)-4-[(4-methylphenyl)sulfonyl-(2-oxoethyl)amino]but-2-enyl] carbonate
SMILESCOC(=O)OC/C=C\CN(CC=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H19NO6S/c1-13-5-7-14(8-6-13)23(19,20)16(10-11-17)9-3-4-12-22-15(18)21-2/h3-8,11H,9-10,12H2,1-2H3/b4-3-
InChIKeyQKRYDGFZGDBTBK-ARJAWSKDSA-N
MW341.39 g/mol
LogP1.52
Rot. Bonds8

About methyl [(Z)-4-[(4-methylphenyl)sulfonyl-(2-oxoethyl)amino]but-2-enyl] carbonate

methyl [(Z)-4-[(4-methylphenyl)sulfonyl-(2-oxoethyl)amino]but-2-enyl] carbonate (PubChem CID 25150175) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is methyl [(Z)-4-[(4-methylphenyl)sulfonyl-(2-oxoethyl)amino]but-2-enyl] carbonate.

Molecular Properties

Compound Namemethyl [(Z)-4-[(4-methylphenyl)sulfonyl-(2-oxoethyl)amino]but-2-enyl] carbonate
PubChem CID25150175
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Namemethyl [(Z)-4-[(4-methylphenyl)sulfonyl-(2-oxoethyl)amino]but-2-enyl] carbonate
SMILESCOC(=O)OC/C=C\CN(CC=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H19NO6S/c1-13-5-7-14(8-6-13)23(19,20)16(10-11-17)9-3-4-12-22-15(18)21-2/h3-8,11H,9-10,12H2,1-2H3/b4-3-
InChIKeyQKRYDGFZGDBTBK-ARJAWSKDSA-N
XLogP1.52
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(4-methylphenyl)sulfonyl-[(Z)-4-phenylmethoxybut-2-enyl]amino]but-2-ynyl carbonate
CID 11385557
[(Z)-4-[(4-methylphenyl)sulfonyl-[(E)-4-tributylstannylbut-2-enyl]amino]but-2-enyl] acetate
CID 177446924
methyl 4-[[[(Z)-4-hydroxybut-2-enyl]-(4-methylphenyl)sulfonylamino]methyl]benzoate
CID 44541126
N-(4-chlorobut-2-ynyl)-N-[(Z)-4-methoxybut-2-enyl]-4-methylbenzenesulfonamide
CID 10980778
2-[but-2-enyl-(4-methylphenyl)sulfonylamino]-N-hydroxyacetamide
CID 142683254
N-[(E)-but-2-enyl]-N-[(2E,4E)-hexa-2,4-dienyl]-4-methylbenzenesulfonamide
CID 101256221
1-O-methyl 3-O-[(Z)-pent-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate
CID 102216505
N-[(E)-4-bromobut-2-enyl]-4-methyl-N-(3-oxo-3-phenylpropyl)benzenesulfonamide
CID 71527527
methyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate
CID 10496158
N-[(Z)-but-2-enyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 11608901
N-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide
CID 135020225
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455

Frequently Asked Questions

What is the IUPAC name of methyl [(Z)-4-[(4-methylphenyl)sulfonyl-(2-oxoethyl)amino]but-2-enyl] carbonate?
The IUPAC name of methyl [(Z)-4-[(4-methylphenyl)sulfonyl-(2-oxoethyl)amino]but-2-enyl] carbonate (CID 25150175) is methyl [(Z)-4-[(4-methylphenyl)sulfonyl-(2-oxoethyl)amino]but-2-enyl] carbonate.
What is the SMILES notation for methyl [(Z)-4-[(4-methylphenyl)sulfonyl-(2-oxoethyl)amino]but-2-enyl] carbonate?
The canonical SMILES for methyl [(Z)-4-[(4-methylphenyl)sulfonyl-(2-oxoethyl)amino]but-2-enyl] carbonate is COC(=O)OC/C=C\CN(CC=O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl [(Z)-4-[(4-methylphenyl)sulfonyl-(2-oxoethyl)amino]but-2-enyl] carbonate?
The InChIKey is QKRYDGFZGDBTBK-ARJAWSKDSA-N. The full InChI is InChI=1S/C15H19NO6S/c1-13-5-7-14(8-6-13)23(19,20)16(10-11-17)9-3-4-12-22-15(18)21-2/h3-8,11H,9-10,12H2,1-2H3/b4-3-.
What are the key properties of methyl [(Z)-4-[(4-methylphenyl)sulfonyl-(2-oxoethyl)amino]but-2-enyl] carbonate?
methyl [(Z)-4-[(4-methylphenyl)sulfonyl-(2-oxoethyl)amino]but-2-enyl] carbonate has a molecular weight of 341.39 g/mol, XLogP of 1.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(Z)-4-[(4-methylphenyl)sulfonyl-(2-oxoethyl)amino]but-2-enyl] carbonate is sourced from PubChem (CID 25150175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).