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

C18H17ClN2O6S — CID 57063519

IUPACbenzylcarbamoyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate
SMILESNS(=O)(=O)c1cc(C(=O)CCC(=O)OC(=O)NCc2ccccc2)ccc1Cl
InChIInChI=1S/C18H17ClN2O6S/c19-14-7-6-13(10-16(14)28(20,25)26)15(22)8-9-17(23)27-18(24)21-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,21,24)(H2,20,25,26)
InChIKeyCVJUMHSHUIDVCN-UHFFFAOYSA-N
MW424.86 g/mol
LogP2.40
Rot. Bonds7

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

benzylcarbamoyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate (PubChem CID 57063519) has the molecular formula C18H17ClN2O6S and a molecular weight of 424.86 g/mol. Its IUPAC name is benzylcarbamoyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namebenzylcarbamoyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate
PubChem CID57063519
Molecular FormulaC18H17ClN2O6S
Molecular Weight424.86 g/mol
Exact Mass424.05
IUPAC Namebenzylcarbamoyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate
SMILESNS(=O)(=O)c1cc(C(=O)CCC(=O)OC(=O)NCc2ccccc2)ccc1Cl
InChIInChI=1S/C18H17ClN2O6S/c19-14-7-6-13(10-16(14)28(20,25)26)15(22)8-9-17(23)27-18(24)21-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,21,24)(H2,20,25,26)
InChIKeyCVJUMHSHUIDVCN-UHFFFAOYSA-N
XLogP2.40
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate
CID 23329129
2-chloro-5-[4-(3-phenylpropanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane
CID 162149031
4-chloro-3-sulfamoyl-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 2566555
N-benzyl-2-(benzylamino)-4-chloro-5-sulfamoylbenzamide
CID 126508254
N-benzyl-5-(2-bromoacetyl)-2-chlorobenzenesulfonamide
CID 21316702
[2-oxo-2-(4-phenylphenyl)ethyl] 4-chloro-3-sulfamoylbenzoate
CID 16568827
N-[2-(benzylamino)-2-oxoethyl]-3-(benzylsulfamoyl)-4-chlorobenzamide
CID 38639374
3-(benzylsulfamoyl)-4-chloro-N-methoxybenzamide
CID 52563097
[2-(2-benzylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 55317751
[2-(4-benzamidophenyl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 16569415
[2-(2-chlorophenyl)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2383122
ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945

Frequently Asked Questions

What is the IUPAC name of benzylcarbamoyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate?
The IUPAC name of benzylcarbamoyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate (CID 57063519) is benzylcarbamoyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate.
What is the SMILES notation for benzylcarbamoyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate?
The canonical SMILES for benzylcarbamoyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate is NS(=O)(=O)c1cc(C(=O)CCC(=O)OC(=O)NCc2ccccc2)ccc1Cl.
What is the InChIKey of benzylcarbamoyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate?
The InChIKey is CVJUMHSHUIDVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O6S/c19-14-7-6-13(10-16(14)28(20,25)26)15(22)8-9-17(23)27-18(24)21-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,21,24)(H2,20,25,26).
What are the key properties of benzylcarbamoyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate?
benzylcarbamoyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate has a molecular weight of 424.86 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzylcarbamoyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate is sourced from PubChem (CID 57063519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).