phenyl 4-[methyl(2-phenylethenyl)sulfamoyl]-4-phenylbutanoate

C25H25NO4S — CID 174389021

IUPACphenyl 4-[methyl(2-phenylethenyl)sulfamoyl]-4-phenylbutanoate
SMILESCN(C=Cc1ccccc1)S(=O)(=O)C(CCC(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C25H25NO4S/c1-26(20-19-21-11-5-2-6-12-21)31(28,29)24(22-13-7-3-8-14-22)17-18-25(27)30-23-15-9-4-10-16-23/h2-16,19-20,24H,17-18H2,1H3
InChIKeyFUWVUZVANURADE-UHFFFAOYSA-N
MW435.55 g/mol
LogP5.05
Rot. Bonds9

About phenyl 4-[methyl(2-phenylethenyl)sulfamoyl]-4-phenylbutanoate

phenyl 4-[methyl(2-phenylethenyl)sulfamoyl]-4-phenylbutanoate (PubChem CID 174389021) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is phenyl 4-[methyl(2-phenylethenyl)sulfamoyl]-4-phenylbutanoate.

Molecular Properties

Compound Namephenyl 4-[methyl(2-phenylethenyl)sulfamoyl]-4-phenylbutanoate
PubChem CID174389021
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Namephenyl 4-[methyl(2-phenylethenyl)sulfamoyl]-4-phenylbutanoate
SMILESCN(C=Cc1ccccc1)S(=O)(=O)C(CCC(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C25H25NO4S/c1-26(20-19-21-11-5-2-6-12-21)31(28,29)24(22-13-7-3-8-14-22)17-18-25(27)30-23-15-9-4-10-16-23/h2-16,19-20,24H,17-18H2,1H3
InChIKeyFUWVUZVANURADE-UHFFFAOYSA-N
XLogP5.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-nitrohexanoate
CID 174696245
phenyl butanoate
CID 20354
azane;N,N-dimethylmethanamine;formic acid;phenyl butanoate
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phenyl 4-hydroxyoctanoate
CID 174869154
[4-(3-hydroxy-1-phenylpropyl)phenyl] 4-methylpentanoate
CID 70213206
phenyl butanoate;zirconium
CID 175596905
alumane;phenyl butanoate
CID 174579212
diphenyl nonanedioate
CID 18428919
diphenyl (2S)-2-formamidopentanedioate
CID 174477381
phenyl 4-hexyldodecanoate
CID 130176668
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
tris(3-oxo-3-phenoxypropyl)stannanylium chloride
CID 23330179

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[methyl(2-phenylethenyl)sulfamoyl]-4-phenylbutanoate?
The IUPAC name of phenyl 4-[methyl(2-phenylethenyl)sulfamoyl]-4-phenylbutanoate (CID 174389021) is phenyl 4-[methyl(2-phenylethenyl)sulfamoyl]-4-phenylbutanoate.
What is the SMILES notation for phenyl 4-[methyl(2-phenylethenyl)sulfamoyl]-4-phenylbutanoate?
The canonical SMILES for phenyl 4-[methyl(2-phenylethenyl)sulfamoyl]-4-phenylbutanoate is CN(C=Cc1ccccc1)S(=O)(=O)C(CCC(=O)Oc1ccccc1)c1ccccc1.
What is the InChIKey of phenyl 4-[methyl(2-phenylethenyl)sulfamoyl]-4-phenylbutanoate?
The InChIKey is FUWVUZVANURADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-26(20-19-21-11-5-2-6-12-21)31(28,29)24(22-13-7-3-8-14-22)17-18-25(27)30-23-15-9-4-10-16-23/h2-16,19-20,24H,17-18H2,1H3.
What are the key properties of phenyl 4-[methyl(2-phenylethenyl)sulfamoyl]-4-phenylbutanoate?
phenyl 4-[methyl(2-phenylethenyl)sulfamoyl]-4-phenylbutanoate has a molecular weight of 435.55 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[methyl(2-phenylethenyl)sulfamoyl]-4-phenylbutanoate is sourced from PubChem (CID 174389021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).