[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate

C18H18ClN3O6S — CID 2577281

IUPAC[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
SMILESC[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl)C(=O)NC(N)=O
InChIInChI=1S/C18H18ClN3O6S/c1-11(16(23)21-18(20)25)28-17(24)14-10-13(8-9-15(14)19)29(26,27)22(2)12-6-4-3-5-7-12/h3-11H,1-2H3,(H3,20,21,23,25)/t11-/m1/s1
InChIKeyBATGMZHZAVJIFC-LLVKDONJSA-N
MW439.88 g/mol
LogP1.91
Rot. Bonds6

About [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 2577281) has the molecular formula C18H18ClN3O6S and a molecular weight of 439.88 g/mol. Its IUPAC name is [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID2577281
Molecular FormulaC18H18ClN3O6S
Molecular Weight439.88 g/mol
Exact Mass439.06
IUPAC Name[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
SMILESC[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl)C(=O)NC(N)=O
InChIInChI=1S/C18H18ClN3O6S/c1-11(16(23)21-18(20)25)28-17(24)14-10-13(8-9-15(14)19)29(26,27)22(2)12-6-4-3-5-7-12/h3-11H,1-2H3,(H3,20,21,23,25)/t11-/m1/s1
InChIKeyBATGMZHZAVJIFC-LLVKDONJSA-N
XLogP1.91
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 2577290
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 4542283
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 4037618
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604574
2-chloro-5-[methyl(phenyl)sulfamoyl]-N,N-di(propan-2-yl)benzamide
CID 78843267
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993963
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
CID 4686957
[1-(carbamoylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 16524612
[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523838
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 23828890
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
CID 27695690
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878742

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate (CID 2577281) is [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate is C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl)C(=O)NC(N)=O.
What is the InChIKey of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is BATGMZHZAVJIFC-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18ClN3O6S/c1-11(16(23)21-18(20)25)28-17(24)14-10-13(8-9-15(14)19)29(26,27)22(2)12-6-4-3-5-7-12/h3-11H,1-2H3,(H3,20,21,23,25)/t11-/m1/s1.
What are the key properties of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate?
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 439.88 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2577281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).