(3,3-dimethyl-2-oxobutyl) 3-(benzylsulfamoyl)-4-chlorobenzoate

C20H22ClNO5S — CID 2599563

IUPAC(3,3-dimethyl-2-oxobutyl) 3-(benzylsulfamoyl)-4-chlorobenzoate
SMILESCC(C)(C)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C20H22ClNO5S/c1-20(2,3)18(23)13-27-19(24)15-9-10-16(21)17(11-15)28(25,26)22-12-14-7-5-4-6-8-14/h4-11,22H,12-13H2,1-3H3
InChIKeyLGQMRHWQXPQXSN-UHFFFAOYSA-N
MW423.92 g/mol
LogP3.59
Rot. Bonds7

About (3,3-dimethyl-2-oxobutyl) 3-(benzylsulfamoyl)-4-chlorobenzoate

(3,3-dimethyl-2-oxobutyl) 3-(benzylsulfamoyl)-4-chlorobenzoate (PubChem CID 2599563) has the molecular formula C20H22ClNO5S and a molecular weight of 423.92 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 3-(benzylsulfamoyl)-4-chlorobenzoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 3-(benzylsulfamoyl)-4-chlorobenzoate
PubChem CID2599563
Molecular FormulaC20H22ClNO5S
Molecular Weight423.92 g/mol
Exact Mass423.09
IUPAC Name(3,3-dimethyl-2-oxobutyl) 3-(benzylsulfamoyl)-4-chlorobenzoate
SMILESCC(C)(C)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C20H22ClNO5S/c1-20(2,3)18(23)13-27-19(24)15-9-10-16(21)17(11-15)28(25,26)22-12-14-7-5-4-6-8-14/h4-11,22H,12-13H2,1-3H3
InChIKeyLGQMRHWQXPQXSN-UHFFFAOYSA-N
XLogP3.59
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylprop-2-enyl 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 18098555
[2-(2-chlorophenyl)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2383122
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2599452
[2-(4-hydroxyanilino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 27908389
3-(benzylsulfamoyl)-4-chloro-N-methoxybenzamide
CID 52563097
[2-(cyclohexylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2599580
[2-(2,5-difluorophenyl)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 42967337
N-benzyl-5-(2-bromoacetyl)-2-chlorobenzenesulfonamide
CID 21316702
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 4655574
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2413419
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 4839089
phenacyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823753

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 3-(benzylsulfamoyl)-4-chlorobenzoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 3-(benzylsulfamoyl)-4-chlorobenzoate (CID 2599563) is (3,3-dimethyl-2-oxobutyl) 3-(benzylsulfamoyl)-4-chlorobenzoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 3-(benzylsulfamoyl)-4-chlorobenzoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 3-(benzylsulfamoyl)-4-chlorobenzoate is CC(C)(C)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 3-(benzylsulfamoyl)-4-chlorobenzoate?
The InChIKey is LGQMRHWQXPQXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO5S/c1-20(2,3)18(23)13-27-19(24)15-9-10-16(21)17(11-15)28(25,26)22-12-14-7-5-4-6-8-14/h4-11,22H,12-13H2,1-3H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 3-(benzylsulfamoyl)-4-chlorobenzoate?
(3,3-dimethyl-2-oxobutyl) 3-(benzylsulfamoyl)-4-chlorobenzoate has a molecular weight of 423.92 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 3-(benzylsulfamoyl)-4-chlorobenzoate is sourced from PubChem (CID 2599563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).