3-methylbut-2-enyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

C21H25NO4S — CID 10715259

IUPAC3-methylbut-2-enyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCC(C)=CCOC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25NO4S/c1-16(2)13-14-26-21(23)20(15-18-7-5-4-6-8-18)22-27(24,25)19-11-9-17(3)10-12-19/h4-13,20,22H,14-15H2,1-3H3
InChIKeyMVAXGSFALGPSSN-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.39
Rot. Bonds8

About 3-methylbut-2-enyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

3-methylbut-2-enyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 10715259) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is 3-methylbut-2-enyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name3-methylbut-2-enyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID10715259
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name3-methylbut-2-enyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCC(C)=CCOC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25NO4S/c1-16(2)13-14-26-21(23)20(15-18-7-5-4-6-8-18)22-27(24,25)19-11-9-17(3)10-12-19/h4-13,20,22H,14-15H2,1-3H3
InChIKeyMVAXGSFALGPSSN-UHFFFAOYSA-N
XLogP3.39
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 87106127
ethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
CID 7112317
ethyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5004126
N-(4-fluoro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide
CID 172561352
ethyl 2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 101017331
[(3R)-4-methylpent-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 76764403
methyl (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
CID 40521531
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
[(E)-4-[benzyl-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]but-2-enyl] acetate
CID 101243319
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of 3-methylbut-2-enyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (CID 10715259) is 3-methylbut-2-enyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for 3-methylbut-2-enyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for 3-methylbut-2-enyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is CC(C)=CCOC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-methylbut-2-enyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is MVAXGSFALGPSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-16(2)13-14-26-21(23)20(15-18-7-5-4-6-8-18)22-27(24,25)19-11-9-17(3)10-12-19/h4-13,20,22H,14-15H2,1-3H3.
What are the key properties of 3-methylbut-2-enyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
3-methylbut-2-enyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 387.50 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 10715259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).