[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoate

C20H21BrClN3O6S — CID 98393705

IUPAC[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoate
SMILESCc1ccc(Br)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C)c2)c1
InChIInChI=1S/C20H21BrClN3O6S/c1-10(2)17(18(26)24-20(23)28)31-19(27)13-9-12(5-7-15(13)22)32(29,30)25-16-8-11(3)4-6-14(16)21/h4-10,17,25H,1-3H3,(H3,23,24,26,28)/t17-/m1/s1
InChIKeyCHCFQRXMUVZVNU-QGZVFWFLSA-N
MW546.83 g/mol
LogP3.59
Rot. Bonds7

About [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoate

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoate (PubChem CID 98393705) has the molecular formula C20H21BrClN3O6S and a molecular weight of 546.83 g/mol. Its IUPAC name is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoate
PubChem CID98393705
Molecular FormulaC20H21BrClN3O6S
Molecular Weight546.83 g/mol
Exact Mass545.00
IUPAC Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoate
SMILESCc1ccc(Br)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C)c2)c1
InChIInChI=1S/C20H21BrClN3O6S/c1-10(2)17(18(26)24-20(23)28)31-19(27)13-9-12(5-7-15(13)22)32(29,30)25-16-8-11(3)4-6-14(16)21/h4-10,17,25H,1-3H3,(H3,23,24,26,28)/t17-/m1/s1
InChIKeyCHCFQRXMUVZVNU-QGZVFWFLSA-N
XLogP3.59
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.83
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-bromo-2-chlorobenzoate
CID 18080378
[(2R)-oxolan-2-yl]methyl 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoate
CID 25331653
5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chloro-N-prop-2-ynylbenzamide
CID 30601811
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2706284
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 16796569
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate
CID 7866412
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651413
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichlorobenzoate
CID 7873069
[1-(carbamoylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 16524612
N-(2-amino-5-methylphenyl)-3-bromo-4-chlorobenzenesulfonamide
CID 106605096
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(methanesulfonamido)benzoate
CID 7740648
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 16797488

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoate?
The IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoate (CID 98393705) is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoate.
What is the SMILES notation for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoate?
The canonical SMILES for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoate is Cc1ccc(Br)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C)c2)c1.
What is the InChIKey of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoate?
The InChIKey is CHCFQRXMUVZVNU-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21BrClN3O6S/c1-10(2)17(18(26)24-20(23)28)31-19(27)13-9-12(5-7-15(13)22)32(29,30)25-16-8-11(3)4-6-14(16)21/h4-10,17,25H,1-3H3,(H3,23,24,26,28)/t17-/m1/s1.
What are the key properties of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoate?
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoate has a molecular weight of 546.83 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoate is sourced from PubChem (CID 98393705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).