[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate

C17H22ClN3O6S — CID 30977169

IUPAC[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c1)C(=O)N1CCNC1=O
InChIInChI=1S/C17H22ClN3O6S/c1-10(14(22)21-8-7-19-16(21)24)27-15(23)11-5-6-12(18)13(9-11)28(25,26)20-17(2,3)4/h5-6,9-10,20H,7-8H2,1-4H3,(H,19,24)/t10-/m0/s1
InChIKeySBKUMHMDJVVRGV-JTQLQIEISA-N
MW431.90 g/mol
LogP1.51
Rot. Bonds5

About [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate

[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate (PubChem CID 30977169) has the molecular formula C17H22ClN3O6S and a molecular weight of 431.90 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate
PubChem CID30977169
Molecular FormulaC17H22ClN3O6S
Molecular Weight431.90 g/mol
Exact Mass431.09
IUPAC Name[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c1)C(=O)N1CCNC1=O
InChIInChI=1S/C17H22ClN3O6S/c1-10(14(22)21-8-7-19-16(21)24)27-15(23)11-5-6-12(18)13(9-11)28(25,26)20-17(2,3)4/h5-6,9-10,20H,7-8H2,1-4H3,(H,19,24)/t10-/m0/s1
InChIKeySBKUMHMDJVVRGV-JTQLQIEISA-N
XLogP1.51
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate?
The IUPAC name of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate (CID 30977169) is [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate is C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c1)C(=O)N1CCNC1=O.
What is the InChIKey of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate?
The InChIKey is SBKUMHMDJVVRGV-JTQLQIEISA-N. The full InChI is InChI=1S/C17H22ClN3O6S/c1-10(14(22)21-8-7-19-16(21)24)27-15(23)11-5-6-12(18)13(9-11)28(25,26)20-17(2,3)4/h5-6,9-10,20H,7-8H2,1-4H3,(H,19,24)/t10-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate?
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate has a molecular weight of 431.90 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate is sourced from PubChem (CID 30977169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).