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

C24H27NO6S — CID 11385557

IUPACmethyl 4-[(4-methylphenyl)sulfonyl-[(Z)-4-phenylmethoxybut-2-enyl]amino]but-2-ynyl carbonate
SMILESCOC(=O)OCC#CCN(C/C=C\COCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H27NO6S/c1-21-12-14-23(15-13-21)32(27,28)25(17-7-9-19-31-24(26)29-2)16-6-8-18-30-20-22-10-4-3-5-11-22/h3-6,8,10-15H,16-20H2,1-2H3/b8-6-
InChIKeyMMIXUUABYRCKFB-VURMDHGXSA-N
MW457.55 g/mol
LogP3.55
Rot. Bonds10

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

methyl 4-[(4-methylphenyl)sulfonyl-[(Z)-4-phenylmethoxybut-2-enyl]amino]but-2-ynyl carbonate (PubChem CID 11385557) has the molecular formula C24H27NO6S and a molecular weight of 457.55 g/mol. Its IUPAC name is methyl 4-[(4-methylphenyl)sulfonyl-[(Z)-4-phenylmethoxybut-2-enyl]amino]but-2-ynyl carbonate.

Molecular Properties

Compound Namemethyl 4-[(4-methylphenyl)sulfonyl-[(Z)-4-phenylmethoxybut-2-enyl]amino]but-2-ynyl carbonate
PubChem CID11385557
Molecular FormulaC24H27NO6S
Molecular Weight457.55 g/mol
Exact Mass457.16
IUPAC Namemethyl 4-[(4-methylphenyl)sulfonyl-[(Z)-4-phenylmethoxybut-2-enyl]amino]but-2-ynyl carbonate
SMILESCOC(=O)OCC#CCN(C/C=C\COCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H27NO6S/c1-21-12-14-23(15-13-21)32(27,28)25(17-7-9-19-31-24(26)29-2)16-6-8-18-30-20-22-10-4-3-5-11-22/h3-6,8,10-15H,16-20H2,1-2H3/b8-6-
InChIKeyMMIXUUABYRCKFB-VURMDHGXSA-N
XLogP3.55
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl [(Z)-4-[(4-methylphenyl)sulfonyl-(2-oxoethyl)amino]but-2-enyl] carbonate
CID 25150175
N-(4-chlorobut-2-ynyl)-N-[(Z)-4-methoxybut-2-enyl]-4-methylbenzenesulfonamide
CID 10980778
N-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide
CID 135020225
methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate
CID 101353324
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
N-(5,5-diphenylpent-4-en-2-ynyl)-4-methyl-N-[(2E)-penta-2,4-dienyl]benzenesulfonamide
CID 46176955
N-(4-chlorobut-2-ynyl)-N-[(Z)-hex-2-enyl]-4-methylbenzenesulfonamide
CID 10871520
methyl 4-[[[(Z)-4-hydroxybut-2-enyl]-(4-methylphenyl)sulfonylamino]methyl]benzoate
CID 44541126
methyl 2-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]-3-(3-hydroxyphenyl)propanoate
CID 24859766
benzyl (2S)-2-(N-(4-methylphenyl)sulfonylanilino)propanoate
CID 142742404
methyl (2S)-2-[but-2-ynyl-(4-methylphenyl)sulfonylamino]but-3-enoate
CID 44521580
[1-[3-[(4-methylphenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]prop-1-ynyl]cyclohexyl] acetate
CID 53381148

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methylphenyl)sulfonyl-[(Z)-4-phenylmethoxybut-2-enyl]amino]but-2-ynyl carbonate?
The IUPAC name of methyl 4-[(4-methylphenyl)sulfonyl-[(Z)-4-phenylmethoxybut-2-enyl]amino]but-2-ynyl carbonate (CID 11385557) is methyl 4-[(4-methylphenyl)sulfonyl-[(Z)-4-phenylmethoxybut-2-enyl]amino]but-2-ynyl carbonate.
What is the SMILES notation for methyl 4-[(4-methylphenyl)sulfonyl-[(Z)-4-phenylmethoxybut-2-enyl]amino]but-2-ynyl carbonate?
The canonical SMILES for methyl 4-[(4-methylphenyl)sulfonyl-[(Z)-4-phenylmethoxybut-2-enyl]amino]but-2-ynyl carbonate is COC(=O)OCC#CCN(C/C=C\COCc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-[(4-methylphenyl)sulfonyl-[(Z)-4-phenylmethoxybut-2-enyl]amino]but-2-ynyl carbonate?
The InChIKey is MMIXUUABYRCKFB-VURMDHGXSA-N. The full InChI is InChI=1S/C24H27NO6S/c1-21-12-14-23(15-13-21)32(27,28)25(17-7-9-19-31-24(26)29-2)16-6-8-18-30-20-22-10-4-3-5-11-22/h3-6,8,10-15H,16-20H2,1-2H3/b8-6-.
What are the key properties of methyl 4-[(4-methylphenyl)sulfonyl-[(Z)-4-phenylmethoxybut-2-enyl]amino]but-2-ynyl carbonate?
methyl 4-[(4-methylphenyl)sulfonyl-[(Z)-4-phenylmethoxybut-2-enyl]amino]but-2-ynyl carbonate has a molecular weight of 457.55 g/mol, XLogP of 3.55, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methylphenyl)sulfonyl-[(Z)-4-phenylmethoxybut-2-enyl]amino]but-2-ynyl carbonate is sourced from PubChem (CID 11385557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).