[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate

C19H24N4O5S — CID 7828340

IUPAC[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccnn2C(C)C)cc1
InChIInChI=1S/C19H24N4O5S/c1-5-11-21-29(26,27)16-8-6-15(7-9-16)19(25)28-14(4)18(24)22-17-10-12-20-23(17)13(2)3/h5-10,12-14,21H,1,11H2,2-4H3,(H,22,24)/t14-/m0/s1
InChIKeyKRSKLSUAYYAMJX-AWEZNQCLSA-N
MW420.49 g/mol
LogP2.11
Rot. Bonds9

About [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate

[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate (PubChem CID 7828340) has the molecular formula C19H24N4O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
PubChem CID7828340
Molecular FormulaC19H24N4O5S
Molecular Weight420.49 g/mol
Exact Mass420.15
IUPAC Name[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccnn2C(C)C)cc1
InChIInChI=1S/C19H24N4O5S/c1-5-11-21-29(26,27)16-8-6-15(7-9-16)19(25)28-14(4)18(24)22-17-10-12-20-23(17)13(2)3/h5-10,12-14,21H,1,11H2,2-4H3,(H,22,24)/t14-/m0/s1
InChIKeyKRSKLSUAYYAMJX-AWEZNQCLSA-N
XLogP2.11
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-methylsulfonylbenzoate
CID 7744572
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 7679636
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828390
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8954994
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8507281
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8507283
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8955054
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-benzoylbenzoate
CID 7203676
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828392
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(acetamidomethyl)benzoate
CID 46819034
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8955010
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8662894

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate (CID 7828340) is [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate is C=CCNS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccnn2C(C)C)cc1.
What is the InChIKey of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate?
The InChIKey is KRSKLSUAYYAMJX-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24N4O5S/c1-5-11-21-29(26,27)16-8-6-15(7-9-16)19(25)28-14(4)18(24)22-17-10-12-20-23(17)13(2)3/h5-10,12-14,21H,1,11H2,2-4H3,(H,22,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate?
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate has a molecular weight of 420.49 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate is sourced from PubChem (CID 7828340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).