methyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate

C11H12ClNO5S — CID 23329129

IUPACmethyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C11H12ClNO5S/c1-18-11(15)5-4-9(14)7-2-3-8(12)10(6-7)19(13,16)17/h2-3,6H,4-5H2,1H3,(H2,13,16,17)
InChIKeyHJNBAYMZRUACKM-UHFFFAOYSA-N
MW305.74 g/mol
LogP1.12
Rot. Bonds5

About methyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate

methyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate (PubChem CID 23329129) has the molecular formula C11H12ClNO5S and a molecular weight of 305.74 g/mol. Its IUPAC name is methyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate
PubChem CID23329129
Molecular FormulaC11H12ClNO5S
Molecular Weight305.74 g/mol
Exact Mass305.01
IUPAC Namemethyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C11H12ClNO5S/c1-18-11(15)5-4-9(14)7-2-3-8(12)10(6-7)19(13,16)17/h2-3,6H,4-5H2,1H3,(H2,13,16,17)
InChIKeyHJNBAYMZRUACKM-UHFFFAOYSA-N
XLogP1.12
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzylcarbamoyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate
CID 57063519
ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945
4-chloro-N-methyl-3-sulfamoylbenzamide
CID 60637185
propan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 46638407
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-sulfamoylbenzamide
CID 70598414
methyl 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfonylpropanoate
CID 64637478
4-chloro-N-(3-ethylpentan-3-yl)-3-sulfamoylbenzamide
CID 65380198
4-chloro-N-(1-methoxy-3-methylbutan-2-yl)-3-sulfamoylbenzamide
CID 65381406
methyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate
CID 66478875
2-chloro-5-(dimethylaminocarbamoyl)benzenesulfonamide;hydrochloride
CID 174942395
4-[4-chloro-3-(propan-2-ylsulfamoyl)phenyl]-4-oxobutanoic acid
CID 69466886
2-ethylbutyl 4-chloro-3-sulfamoylbenzoate
CID 114208715

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate?
The IUPAC name of methyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate (CID 23329129) is methyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate is COC(=O)CCC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1.
What is the InChIKey of methyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate?
The InChIKey is HJNBAYMZRUACKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO5S/c1-18-11(15)5-4-9(14)7-2-3-8(12)10(6-7)19(13,16)17/h2-3,6H,4-5H2,1H3,(H2,13,16,17).
What are the key properties of methyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate?
methyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate has a molecular weight of 305.74 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate is sourced from PubChem (CID 23329129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).