ethyl 2-[benzenesulfonamido(phenyl)methyl]but-3-enoate

C19H21NO4S — CID 11279844

IUPACethyl 2-[benzenesulfonamido(phenyl)methyl]but-3-enoate
SMILESC=CC(C(=O)OCC)C(NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO4S/c1-3-17(19(21)24-4-2)18(15-11-7-5-8-12-15)20-25(22,23)16-13-9-6-10-14-16/h3,5-14,17-18,20H,1,4H2,2H3
InChIKeyNKRWCROOEBZMQG-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.07
Rot. Bonds8

About ethyl 2-[benzenesulfonamido(phenyl)methyl]but-3-enoate

ethyl 2-[benzenesulfonamido(phenyl)methyl]but-3-enoate (PubChem CID 11279844) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is ethyl 2-[benzenesulfonamido(phenyl)methyl]but-3-enoate.

Molecular Properties

Compound Nameethyl 2-[benzenesulfonamido(phenyl)methyl]but-3-enoate
PubChem CID11279844
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Nameethyl 2-[benzenesulfonamido(phenyl)methyl]but-3-enoate
SMILESC=CC(C(=O)OCC)C(NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO4S/c1-3-17(19(21)24-4-2)18(15-11-7-5-8-12-15)20-25(22,23)16-13-9-6-10-14-16/h3,5-14,17-18,20H,1,4H2,2H3
InChIKeyNKRWCROOEBZMQG-UHFFFAOYSA-N
XLogP3.07
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.07
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

diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117
ethyl (2R,3S)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375482
ethyl (2S,3R)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375481
N-[(1R,2S)-2-deuterio-2-methyl-1-phenylbut-3-enyl]benzenesulfonamide
CID 11781627
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
N-[(1S,2R)-2-ethenyl-1-phenylhexyl]-4-methylbenzenesulfonamide
CID 5461273
ethyl (2S)-3-amino-2-(benzenesulfonamido)propanoate;hydrochloride
CID 18664309
ethyl 2-phenyl-2-[(4-phenylphenyl)sulfonylamino]acetate
CID 3703536
N-[(1S)-2-methyl-1-phenylpropyl]benzenesulfonamide
CID 40522121
ethyl 2-amino-3-(benzenesulfonamido)-3-oxopropanoate
CID 103308934
ethyl 2-[(4-tert-butylphenyl)sulfonylamino]-2-phenylacetate
CID 5009964
N-[(1R,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 45357622

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzenesulfonamido(phenyl)methyl]but-3-enoate?
The IUPAC name of ethyl 2-[benzenesulfonamido(phenyl)methyl]but-3-enoate (CID 11279844) is ethyl 2-[benzenesulfonamido(phenyl)methyl]but-3-enoate.
What is the SMILES notation for ethyl 2-[benzenesulfonamido(phenyl)methyl]but-3-enoate?
The canonical SMILES for ethyl 2-[benzenesulfonamido(phenyl)methyl]but-3-enoate is C=CC(C(=O)OCC)C(NS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-[benzenesulfonamido(phenyl)methyl]but-3-enoate?
The InChIKey is NKRWCROOEBZMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-3-17(19(21)24-4-2)18(15-11-7-5-8-12-15)20-25(22,23)16-13-9-6-10-14-16/h3,5-14,17-18,20H,1,4H2,2H3.
What are the key properties of ethyl 2-[benzenesulfonamido(phenyl)methyl]but-3-enoate?
ethyl 2-[benzenesulfonamido(phenyl)methyl]but-3-enoate has a molecular weight of 359.45 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzenesulfonamido(phenyl)methyl]but-3-enoate is sourced from PubChem (CID 11279844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).