ethyl 3-[[4-(benzenesulfonamido)-4-oxobutanoyl]amino]propanoate

C15H20N2O6S — CID 172991928

IUPACethyl 3-[[4-(benzenesulfonamido)-4-oxobutanoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)CCC(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20N2O6S/c1-2-23-15(20)10-11-16-13(18)8-9-14(19)17-24(21,22)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,16,18)(H,17,19)
InChIKeyYRULUHCHKZYUBD-UHFFFAOYSA-N
MW356.40 g/mol
LogP0.34
Rot. Bonds9

About ethyl 3-[[4-(benzenesulfonamido)-4-oxobutanoyl]amino]propanoate

ethyl 3-[[4-(benzenesulfonamido)-4-oxobutanoyl]amino]propanoate (PubChem CID 172991928) has the molecular formula C15H20N2O6S and a molecular weight of 356.40 g/mol. Its IUPAC name is ethyl 3-[[4-(benzenesulfonamido)-4-oxobutanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-(benzenesulfonamido)-4-oxobutanoyl]amino]propanoate
PubChem CID172991928
Molecular FormulaC15H20N2O6S
Molecular Weight356.40 g/mol
Exact Mass356.10
IUPAC Nameethyl 3-[[4-(benzenesulfonamido)-4-oxobutanoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)CCC(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20N2O6S/c1-2-23-15(20)10-11-16-13(18)8-9-14(19)17-24(21,22)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,16,18)(H,17,19)
InChIKeyYRULUHCHKZYUBD-UHFFFAOYSA-N
XLogP0.34
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N,N'-bis(benzenesulfonyl)butanediamide
CID 12893964
ethyl 3-[4-[2-(benzenesulfonamido)ethyl]phenyl]propanoate
CID 57249051
ethyl 3-[[2-(2-hydroxyphenyl)acetyl]amino]propanoate
CID 78916962
methyl 3-[3-(benzenesulfonyl)propanoylamino]propanoate
CID 60628934
N-(benzenesulfonyl)-4-methylpentanamide
CID 47108729
6-amino-N-(benzenesulfonyl)-4-ethylhexanamide
CID 103308862
ethyl 3-[3-[(2-chlorobenzoyl)amino]propanoylamino]propanoate
CID 91637595
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
N-(benzenesulfonyl)-3-(2-ethoxyphenyl)propanamide
CID 87011276
ethyl 2-amino-3-(benzenesulfonamido)-3-oxopropanoate
CID 103308934
benzenesulfonamide;tert-butyl N-[3-(benzenesulfonamido)-3-oxopropyl]carbamate;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 161337675
ethyl 3-[(3-methylphenyl)sulfonylamino]propanoate
CID 60643076

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(benzenesulfonamido)-4-oxobutanoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[4-(benzenesulfonamido)-4-oxobutanoyl]amino]propanoate (CID 172991928) is ethyl 3-[[4-(benzenesulfonamido)-4-oxobutanoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[4-(benzenesulfonamido)-4-oxobutanoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[4-(benzenesulfonamido)-4-oxobutanoyl]amino]propanoate is CCOC(=O)CCNC(=O)CCC(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 3-[[4-(benzenesulfonamido)-4-oxobutanoyl]amino]propanoate?
The InChIKey is YRULUHCHKZYUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6S/c1-2-23-15(20)10-11-16-13(18)8-9-14(19)17-24(21,22)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,16,18)(H,17,19).
What are the key properties of ethyl 3-[[4-(benzenesulfonamido)-4-oxobutanoyl]amino]propanoate?
ethyl 3-[[4-(benzenesulfonamido)-4-oxobutanoyl]amino]propanoate has a molecular weight of 356.40 g/mol, XLogP of 0.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(benzenesulfonamido)-4-oxobutanoyl]amino]propanoate is sourced from PubChem (CID 172991928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).