[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate

C14H18BrN3O6S — CID 2706284

IUPAC[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)O[C@@H](C)C(=O)NC(N)=O)c1
InChIInChI=1S/C14H18BrN3O6S/c1-7(2)18-25(22,23)9-4-5-11(15)10(6-9)13(20)24-8(3)12(19)17-14(16)21/h4-8,18H,1-3H3,(H3,16,17,19,21)/t8-/m0/s1
InChIKeyKPEWEZZVSCDYCC-QMMMGPOBSA-N
MW436.28 g/mol
LogP0.88
Rot. Bonds6

About [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate (PubChem CID 2706284) has the molecular formula C14H18BrN3O6S and a molecular weight of 436.28 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
PubChem CID2706284
Molecular FormulaC14H18BrN3O6S
Molecular Weight436.28 g/mol
Exact Mass435.01
IUPAC Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)O[C@@H](C)C(=O)NC(N)=O)c1
InChIInChI=1S/C14H18BrN3O6S/c1-7(2)18-25(22,23)9-4-5-11(15)10(6-9)13(20)24-8(3)12(19)17-14(16)21/h4-8,18H,1-3H3,(H3,16,17,19,21)/t8-/m0/s1
InChIKeyKPEWEZZVSCDYCC-QMMMGPOBSA-N
XLogP0.88
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.28
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate with MolForge

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Related Compounds

methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 7803480
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987330
(4-bromophenyl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498167
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 8638497
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 8638501
[2-(tert-butylamino)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498065
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 29459862
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 4542283
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498032
[1-(carbamoylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 16524612
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2676679
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 55423908

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate (CID 2706284) is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate is CC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)O[C@@H](C)C(=O)NC(N)=O)c1.
What is the InChIKey of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The InChIKey is KPEWEZZVSCDYCC-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H18BrN3O6S/c1-7(2)18-25(22,23)9-4-5-11(15)10(6-9)13(20)24-8(3)12(19)17-14(16)21/h4-8,18H,1-3H3,(H3,16,17,19,21)/t8-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 436.28 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 2706284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).