methyl 4-[[[(Z)-4-hydroxybut-2-enyl]-(4-methylphenyl)sulfonylamino]methyl]benzoate

C20H23NO5S — CID 44541126

IUPACmethyl 4-[[[(Z)-4-hydroxybut-2-enyl]-(4-methylphenyl)sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C/C=C\CO)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H23NO5S/c1-16-5-11-19(12-6-16)27(24,25)21(13-3-4-14-22)15-17-7-9-18(10-8-17)20(23)26-2/h3-12,22H,13-15H2,1-2H3/b4-3-
InChIKeyRLSPVGSSUXBBIV-ARJAWSKDSA-N
MW389.47 g/mol
LogP2.52
Rot. Bonds8

About methyl 4-[[[(Z)-4-hydroxybut-2-enyl]-(4-methylphenyl)sulfonylamino]methyl]benzoate

methyl 4-[[[(Z)-4-hydroxybut-2-enyl]-(4-methylphenyl)sulfonylamino]methyl]benzoate (PubChem CID 44541126) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is methyl 4-[[[(Z)-4-hydroxybut-2-enyl]-(4-methylphenyl)sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(Z)-4-hydroxybut-2-enyl]-(4-methylphenyl)sulfonylamino]methyl]benzoate
PubChem CID44541126
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Namemethyl 4-[[[(Z)-4-hydroxybut-2-enyl]-(4-methylphenyl)sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C/C=C\CO)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H23NO5S/c1-16-5-11-19(12-6-16)27(24,25)21(13-3-4-14-22)15-17-7-9-18(10-8-17)20(23)26-2/h3-12,22H,13-15H2,1-2H3/b4-3-
InChIKeyRLSPVGSSUXBBIV-ARJAWSKDSA-N
XLogP2.52
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[[(Z)-4-hydroxybut-2-enyl]-(4-methylphenyl)sulfonylamino]methyl]benzoate with MolForge

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Related Compounds

4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 123408853
4-[[ethyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid
CID 100553237
ethyl 4-[[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 1333816
2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetate
CID 7317776
methyl 4-[[methyl-[4-[methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]methyl]benzoate
CID 37417742
N-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide
CID 135020225
ethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]benzoate
CID 4053596
methyl [(Z)-4-[(4-methylphenyl)sulfonyl-(2-oxoethyl)amino]but-2-enyl] carbonate
CID 25150175
ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate
CID 4179232
N-hydroxy-2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100984437
methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate
CID 26057385
N-(2-hydroxyethyl)-2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126012468

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(Z)-4-hydroxybut-2-enyl]-(4-methylphenyl)sulfonylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(Z)-4-hydroxybut-2-enyl]-(4-methylphenyl)sulfonylamino]methyl]benzoate (CID 44541126) is methyl 4-[[[(Z)-4-hydroxybut-2-enyl]-(4-methylphenyl)sulfonylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(Z)-4-hydroxybut-2-enyl]-(4-methylphenyl)sulfonylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(Z)-4-hydroxybut-2-enyl]-(4-methylphenyl)sulfonylamino]methyl]benzoate is COC(=O)c1ccc(CN(C/C=C\CO)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[[[(Z)-4-hydroxybut-2-enyl]-(4-methylphenyl)sulfonylamino]methyl]benzoate?
The InChIKey is RLSPVGSSUXBBIV-ARJAWSKDSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-16-5-11-19(12-6-16)27(24,25)21(13-3-4-14-22)15-17-7-9-18(10-8-17)20(23)26-2/h3-12,22H,13-15H2,1-2H3/b4-3-.
What are the key properties of methyl 4-[[[(Z)-4-hydroxybut-2-enyl]-(4-methylphenyl)sulfonylamino]methyl]benzoate?
methyl 4-[[[(Z)-4-hydroxybut-2-enyl]-(4-methylphenyl)sulfonylamino]methyl]benzoate has a molecular weight of 389.47 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(Z)-4-hydroxybut-2-enyl]-(4-methylphenyl)sulfonylamino]methyl]benzoate is sourced from PubChem (CID 44541126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).