2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl 3-oxo-3-phenylpropanoate

C25H25NO5S — CID 101135511

IUPAC2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl 3-oxo-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)N(CCOC(=O)CC(=O)c2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C25H25NO5S/c1-20-12-14-23(15-13-20)32(29,30)26(19-21-8-4-2-5-9-21)16-17-31-25(28)18-24(27)22-10-6-3-7-11-22/h2-15H,16-19H2,1H3
InChIKeyBDJYZMALQVUUAO-UHFFFAOYSA-N
MW451.54 g/mol
LogP4.00
Rot. Bonds10

About 2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl 3-oxo-3-phenylpropanoate

2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl 3-oxo-3-phenylpropanoate (PubChem CID 101135511) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is 2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl 3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Name2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl 3-oxo-3-phenylpropanoate
PubChem CID101135511
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Name2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl 3-oxo-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)N(CCOC(=O)CC(=O)c2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C25H25NO5S/c1-20-12-14-23(15-13-20)32(29,30)26(19-21-8-4-2-5-9-21)16-17-31-25(28)18-24(27)22-10-6-3-7-11-22/h2-15H,16-19H2,1H3
InChIKeyBDJYZMALQVUUAO-UHFFFAOYSA-N
XLogP4.00
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
4-methyl-N,N-diphenacylbenzenesulfonamide
CID 13015122
N-benzyl-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylbenzenesulfonamide
CID 53306514
4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 123408853
methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate
CID 22907062
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 3114020
2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]acetic acid
CID 154080670
N-[2-(benzenesulfinyl)ethyl]-N-benzyl-4-methylbenzenesulfonamide
CID 134877201
methyl 2-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]-3-(3-hydroxyphenyl)propanoate
CID 24859766
ethyl 2-[4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100789939
2-[2-benzylsulfonyloxyethyl-(4-methylphenyl)sulfonylamino]ethyl phenylmethanesulfonate
CID 141138384
N,N-dibenzyl-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 126067531

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl 3-oxo-3-phenylpropanoate?
The IUPAC name of 2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl 3-oxo-3-phenylpropanoate (CID 101135511) is 2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl 3-oxo-3-phenylpropanoate.
What is the SMILES notation for 2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl 3-oxo-3-phenylpropanoate?
The canonical SMILES for 2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl 3-oxo-3-phenylpropanoate is Cc1ccc(S(=O)(=O)N(CCOC(=O)CC(=O)c2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of 2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl 3-oxo-3-phenylpropanoate?
The InChIKey is BDJYZMALQVUUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5S/c1-20-12-14-23(15-13-20)32(29,30)26(19-21-8-4-2-5-9-21)16-17-31-25(28)18-24(27)22-10-6-3-7-11-22/h2-15H,16-19H2,1H3.
What are the key properties of 2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl 3-oxo-3-phenylpropanoate?
2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl 3-oxo-3-phenylpropanoate has a molecular weight of 451.54 g/mol, XLogP of 4.00, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl 3-oxo-3-phenylpropanoate is sourced from PubChem (CID 101135511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).