methyl 4-[4-(tert-butylsulfamoyl)anilino]-4-oxobutanoate

C15H22N2O5S — CID 5199846

IUPACmethyl 4-[4-(tert-butylsulfamoyl)anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C15H22N2O5S/c1-15(2,3)17-23(20,21)12-7-5-11(6-8-12)16-13(18)9-10-14(19)22-4/h5-8,17H,9-10H2,1-4H3,(H,16,18)
InChIKeyHSZAXTMUHZRLRT-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.66
Rot. Bonds6

About methyl 4-[4-(tert-butylsulfamoyl)anilino]-4-oxobutanoate

methyl 4-[4-(tert-butylsulfamoyl)anilino]-4-oxobutanoate (PubChem CID 5199846) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 4-[4-(tert-butylsulfamoyl)anilino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(tert-butylsulfamoyl)anilino]-4-oxobutanoate
PubChem CID5199846
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Namemethyl 4-[4-(tert-butylsulfamoyl)anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C15H22N2O5S/c1-15(2,3)17-23(20,21)12-7-5-11(6-8-12)16-13(18)9-10-14(19)22-4/h5-8,17H,9-10H2,1-4H3,(H,16,18)
InChIKeyHSZAXTMUHZRLRT-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

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Related Compounds

N,N'-bis[4-(tert-butylsulfamoyl)phenyl]hexanediamide
CID 4992549
methyl 4-oxo-4-(4-sulfamoylanilino)butanoate
CID 721949
N-[4-(tert-butylsulfamoyl)phenyl]-3,3-dimethylbutanamide
CID 3391312
ethyl 3-[4-(tert-butylsulfamoyl)anilino]-3-oxopropanoate
CID 17097498
N-[4-(tert-butylsulfamoyl)phenyl]-4-phenylbutanamide
CID 1293342
3-[4-(tert-butylsulfamoyl)phenyl]-N-(4-phenoxyphenyl)propanamide
CID 4044394
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]propanamide
CID 3252934
2-(4-bromophenoxy)-N-[4-(tert-butylsulfamoyl)phenyl]acetamide
CID 1015592
methyl 4-[4-[[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl]methyl]anilino]-4-oxobutanoate
CID 2835080
4-O-[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl] 1-O-methyl butanedioate
CID 799819
methyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
CID 650944
[2-(4-bromoanilino)-2-oxoethyl] 4-(tert-butylsulfamoyl)benzoate
CID 31656164

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(tert-butylsulfamoyl)anilino]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-(tert-butylsulfamoyl)anilino]-4-oxobutanoate (CID 5199846) is methyl 4-[4-(tert-butylsulfamoyl)anilino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-(tert-butylsulfamoyl)anilino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-(tert-butylsulfamoyl)anilino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[4-(tert-butylsulfamoyl)anilino]-4-oxobutanoate?
The InChIKey is HSZAXTMUHZRLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-15(2,3)17-23(20,21)12-7-5-11(6-8-12)16-13(18)9-10-14(19)22-4/h5-8,17H,9-10H2,1-4H3,(H,16,18).
What are the key properties of methyl 4-[4-(tert-butylsulfamoyl)anilino]-4-oxobutanoate?
methyl 4-[4-(tert-butylsulfamoyl)anilino]-4-oxobutanoate 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 methyl 4-[4-(tert-butylsulfamoyl)anilino]-4-oxobutanoate is sourced from PubChem (CID 5199846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).