ethyl 2-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-3-oxopropanoate

C21H25NO5S — CID 141300159

IUPACethyl 2-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-3-oxopropanoate
SMILESCCOC(=O)C(C=O)c1cccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H25NO5S/c1-5-27-20(24)19(14-23)15-7-6-8-17(13-15)22-28(25,26)18-11-9-16(10-12-18)21(2,3)4/h6-14,19,22H,5H2,1-4H3
InChIKeyRAMBYXHQGYHJKG-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.63
Rot. Bonds7

About ethyl 2-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-3-oxopropanoate

ethyl 2-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-3-oxopropanoate (PubChem CID 141300159) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is ethyl 2-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-3-oxopropanoate
PubChem CID141300159
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Nameethyl 2-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-3-oxopropanoate
SMILESCCOC(=O)C(C=O)c1cccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H25NO5S/c1-5-27-20(24)19(14-23)15-7-6-8-17(13-15)22-28(25,26)18-11-9-16(10-12-18)21(2,3)4/h6-14,19,22H,5H2,1-4H3
InChIKeyRAMBYXHQGYHJKG-UHFFFAOYSA-N
XLogP3.63
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-tert-butylphenyl)sulfonylamino]-2-phenylacetate
CID 5009964
4-tert-butyl-N-(3-formylphenyl)benzenesulfonamide
CID 1249997
3-[(4-tert-butylphenyl)sulfonylamino]-N-methylbenzamide
CID 31580711
3-[(4-tert-butylphenyl)sulfonylamino]benzoate
CID 7720201
ethyl 3-[(4-propan-2-ylphenyl)sulfonylamino]benzoate
CID 8823779
N-[3-(2-amino-1-hydroxyethyl)phenyl]-4-methylbenzenesulfonamide
CID 25046021
ethyl 6-amino-4-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391947
N-[3-(1-hydroxypropyl)phenyl]benzenesulfonamide
CID 174636480
butyl 4-[(4-tert-butylphenyl)sulfonylamino]benzoate
CID 22774750
N-[3-(4-tert-butylbenzoyl)phenyl]-4-chlorobenzenesulfonamide
CID 92682052
ethyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indole-2-carboxylate
CID 69244729
4-tert-butyl-N-[3-[(4-phenoxyphenyl)sulfonylamino]phenyl]benzamide
CID 46764727

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-3-oxopropanoate?
The IUPAC name of ethyl 2-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-3-oxopropanoate (CID 141300159) is ethyl 2-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-3-oxopropanoate?
The canonical SMILES for ethyl 2-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-3-oxopropanoate is CCOC(=O)C(C=O)c1cccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of ethyl 2-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-3-oxopropanoate?
The InChIKey is RAMBYXHQGYHJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-5-27-20(24)19(14-23)15-7-6-8-17(13-15)22-28(25,26)18-11-9-16(10-12-18)21(2,3)4/h6-14,19,22H,5H2,1-4H3.
What are the key properties of ethyl 2-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-3-oxopropanoate?
ethyl 2-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-3-oxopropanoate has a molecular weight of 403.50 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-3-oxopropanoate is sourced from PubChem (CID 141300159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).