ethyl 3-[4-(tert-butylsulfamoyl)anilino]-3-oxopropanoate

C15H22N2O5S — CID 17097498

IUPACethyl 3-[4-(tert-butylsulfamoyl)anilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C15H22N2O5S/c1-5-22-14(19)10-13(18)16-11-6-8-12(9-7-11)23(20,21)17-15(2,3)4/h6-9,17H,5,10H2,1-4H3,(H,16,18)
InChIKeyISWSOBYHICVDHY-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.66
Rot. Bonds6

About ethyl 3-[4-(tert-butylsulfamoyl)anilino]-3-oxopropanoate

ethyl 3-[4-(tert-butylsulfamoyl)anilino]-3-oxopropanoate (PubChem CID 17097498) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is ethyl 3-[4-(tert-butylsulfamoyl)anilino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(tert-butylsulfamoyl)anilino]-3-oxopropanoate
PubChem CID17097498
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Nameethyl 3-[4-(tert-butylsulfamoyl)anilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C15H22N2O5S/c1-5-22-14(19)10-13(18)16-11-6-8-12(9-7-11)23(20,21)17-15(2,3)4/h6-9,17H,5,10H2,1-4H3,(H,16,18)
InChIKeyISWSOBYHICVDHY-UHFFFAOYSA-N
XLogP1.66
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-(tert-butylsulfamoyl)anilino]-4-oxobutanoate
CID 5199846
N,N'-bis[4-(tert-butylsulfamoyl)phenyl]hexanediamide
CID 4992549
N-[4-(tert-butylsulfamoyl)phenyl]-3,3-dimethylbutanamide
CID 3391312
ethyl 3-[4-(tert-butylcarbamoyl)anilino]-3-oxopropanoate
CID 17199584
ethyl 3-[4-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropanoate
CID 17097503
ethyl (E)-3-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl]prop-2-enoate
CID 35893668
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]propanamide
CID 3252934
ethyl 3-anilino-3-oxopropanoate
CID 3016808
ethyl 3-[4-[bis(prop-2-enyl)sulfamoyl]anilino]-3-oxopropanoate
CID 17097504
[2-(4-bromoanilino)-2-oxoethyl] 4-(tert-butylsulfamoyl)benzoate
CID 31656164
2-(4-bromophenoxy)-N-[4-(tert-butylsulfamoyl)phenyl]acetamide
CID 1015592
N-[4-(tert-butylsulfamoyl)phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093244

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(tert-butylsulfamoyl)anilino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[4-(tert-butylsulfamoyl)anilino]-3-oxopropanoate (CID 17097498) is ethyl 3-[4-(tert-butylsulfamoyl)anilino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[4-(tert-butylsulfamoyl)anilino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[4-(tert-butylsulfamoyl)anilino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1.
What is the InChIKey of ethyl 3-[4-(tert-butylsulfamoyl)anilino]-3-oxopropanoate?
The InChIKey is ISWSOBYHICVDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-5-22-14(19)10-13(18)16-11-6-8-12(9-7-11)23(20,21)17-15(2,3)4/h6-9,17H,5,10H2,1-4H3,(H,16,18).
What are the key properties of ethyl 3-[4-(tert-butylsulfamoyl)anilino]-3-oxopropanoate?
ethyl 3-[4-(tert-butylsulfamoyl)anilino]-3-oxopropanoate has a molecular weight of 342.42 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(tert-butylsulfamoyl)anilino]-3-oxopropanoate is sourced from PubChem (CID 17097498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).