[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate

C15H20ClN3O6S — CID 43014286

IUPAC[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
SMILESCC(OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C15H20ClN3O6S/c1-8(12(20)18-14(22)19-15(2,3)4)25-13(21)9-5-6-10(16)11(7-9)26(17,23)24/h5-8H,1-4H3,(H2,17,23,24)(H2,18,19,20,22)
InChIKeyKHIXDQKZABERAM-UHFFFAOYSA-N
MW405.86 g/mol
LogP1.16
Rot. Bonds4

About [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate

[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate (PubChem CID 43014286) has the molecular formula C15H20ClN3O6S and a molecular weight of 405.86 g/mol. Its IUPAC name is [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
PubChem CID43014286
Molecular FormulaC15H20ClN3O6S
Molecular Weight405.86 g/mol
Exact Mass405.08
IUPAC Name[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
SMILESCC(OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C15H20ClN3O6S/c1-8(12(20)18-14(22)19-15(2,3)4)25-13(21)9-5-6-10(16)11(7-9)26(17,23)24/h5-8H,1-4H3,(H2,17,23,24)(H2,18,19,20,22)
InChIKeyKHIXDQKZABERAM-UHFFFAOYSA-N
XLogP1.16
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 2638592
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
CID 55423707
propan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 46638407
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 9105832
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate
CID 9298171
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 30826417
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569684
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 46789818
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 8988481
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 43014283
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 8743672
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 9407589

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate (CID 43014286) is [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate is CC(OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate?
The InChIKey is KHIXDQKZABERAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O6S/c1-8(12(20)18-14(22)19-15(2,3)4)25-13(21)9-5-6-10(16)11(7-9)26(17,23)24/h5-8H,1-4H3,(H2,17,23,24)(H2,18,19,20,22).
What are the key properties of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate?
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate has a molecular weight of 405.86 g/mol, XLogP of 1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 43014286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).