[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate

C11H12ClN3O6S — CID 2638592

IUPAC[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
SMILESC[C@@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)NC(N)=O
InChIInChI=1S/C11H12ClN3O6S/c1-5(9(16)15-11(13)18)21-10(17)6-2-3-7(12)8(4-6)22(14,19)20/h2-5H,1H3,(H2,14,19,20)(H3,13,15,16,18)/t5-/m1/s1
InChIKeyUJNROGVKECHJTE-RXMQYKEDSA-N
MW349.75 g/mol
LogP-0.27
Rot. Bonds4

About [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate (PubChem CID 2638592) has the molecular formula C11H12ClN3O6S and a molecular weight of 349.75 g/mol. Its IUPAC name is [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
PubChem CID2638592
Molecular FormulaC11H12ClN3O6S
Molecular Weight349.75 g/mol
Exact Mass349.01
IUPAC Name[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
SMILESC[C@@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)NC(N)=O
InChIInChI=1S/C11H12ClN3O6S/c1-5(9(16)15-11(13)18)21-10(17)6-2-3-7(12)8(4-6)22(14,19)20/h2-5H,1H3,(H2,14,19,20)(H3,13,15,16,18)/t5-/m1/s1
InChIKeyUJNROGVKECHJTE-RXMQYKEDSA-N
XLogP-0.27
TPSA158.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.75
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 43014286
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864757
propan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 46638407
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2637819
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 30826417
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 9105832
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 46789818
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 43014283
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629299
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 16540210
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 9407589
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 8743672

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate (CID 2638592) is [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate is C[C@@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)NC(N)=O.
What is the InChIKey of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate?
The InChIKey is UJNROGVKECHJTE-RXMQYKEDSA-N. The full InChI is InChI=1S/C11H12ClN3O6S/c1-5(9(16)15-11(13)18)21-10(17)6-2-3-7(12)8(4-6)22(14,19)20/h2-5H,1H3,(H2,14,19,20)(H3,13,15,16,18)/t5-/m1/s1.
What are the key properties of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate?
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate has a molecular weight of 349.75 g/mol, XLogP of -0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 2638592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).