(3,3-dimethyl-2-oxobutyl) 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate

C19H19BrClNO5S — CID 16560895

IUPAC(3,3-dimethyl-2-oxobutyl) 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate
SMILESCC(C)(C)C(=O)COC(=O)c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl
InChIInChI=1S/C19H19BrClNO5S/c1-19(2,3)17(23)11-27-18(24)15-10-14(8-9-16(15)21)28(25,26)22-13-6-4-12(20)5-7-13/h4-10,22H,11H2,1-3H3
InChIKeySJIBTUOYDMQERP-UHFFFAOYSA-N
MW488.79 g/mol
LogP4.68
Rot. Bonds6

About (3,3-dimethyl-2-oxobutyl) 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate

(3,3-dimethyl-2-oxobutyl) 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate (PubChem CID 16560895) has the molecular formula C19H19BrClNO5S and a molecular weight of 488.79 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate
PubChem CID16560895
Molecular FormulaC19H19BrClNO5S
Molecular Weight488.79 g/mol
Exact Mass486.99
IUPAC Name(3,3-dimethyl-2-oxobutyl) 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate
SMILESCC(C)(C)C(=O)COC(=O)c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl
InChIInChI=1S/C19H19BrClNO5S/c1-19(2,3)17(23)11-27-18(24)15-10-14(8-9-16(15)21)28(25,26)22-13-6-4-12(20)5-7-13/h4-10,22H,11H2,1-3H3
InChIKeySJIBTUOYDMQERP-UHFFFAOYSA-N
XLogP4.68
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.79
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(methylamino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate
CID 42963968
[2-(2,4-difluoroanilino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate
CID 2642596
(3,3-dimethyl-2-oxobutyl) 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 25048331
(3,3-dimethyl-2-oxobutyl) 4-[(4-acetylphenyl)sulfonylamino]benzoate
CID 7741006
(3,3-dimethyl-2-oxobutyl) 3-[(4-iodophenyl)sulfamoyl]benzoate
CID 25040301
N-(4-bromophenyl)-4-chloro-3-methylbenzenesulfonamide
CID 7718536
[2-(cyclopentylamino)-2-oxoethyl] 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate
CID 2366758
(3,3-dimethyl-2-oxobutyl) 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2436752
methyl 2-chloro-5-(phenylsulfamoyl)benzoate
CID 99702882
2-oxopropyl 2-chloro-5-(methylsulfamoyl)benzoate
CID 7975114
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate
CID 25041472
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate
CID 25039005

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate (CID 16560895) is (3,3-dimethyl-2-oxobutyl) 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate is CC(C)(C)C(=O)COC(=O)c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate?
The InChIKey is SJIBTUOYDMQERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClNO5S/c1-19(2,3)17(23)11-27-18(24)15-10-14(8-9-16(15)21)28(25,26)22-13-6-4-12(20)5-7-13/h4-10,22H,11H2,1-3H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate?
(3,3-dimethyl-2-oxobutyl) 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate has a molecular weight of 488.79 g/mol, XLogP of 4.68, 6 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) 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate is sourced from PubChem (CID 16560895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).