[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate

C19H28N2O5S — CID 8955054

IUPAC[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)N(C(C)C)C(C)C)cc1
InChIInChI=1S/C19H28N2O5S/c1-7-12-20-27(24,25)17-10-8-16(9-11-17)19(23)26-15(6)18(22)21(13(2)3)14(4)5/h7-11,13-15,20H,1,12H2,2-6H3/t15-/m1/s1
InChIKeyIDRGGAXBAWSMOR-OAHLLOKOSA-N
MW396.51 g/mol
LogP2.34
Rot. Bonds9

About [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate

[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate (PubChem CID 8955054) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
PubChem CID8955054
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)N(C(C)C)C(C)C)cc1
InChIInChI=1S/C19H28N2O5S/c1-7-12-20-27(24,25)17-10-8-16(9-11-17)19(23)26-15(6)18(22)21(13(2)3)14(4)5/h7-11,13-15,20H,1,12H2,2-6H3/t15-/m1/s1
InChIKeyIDRGGAXBAWSMOR-OAHLLOKOSA-N
XLogP2.34
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8954994
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828392
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828390
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8955010
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828340
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828396
N-(2-hydroxypropyl)-4-(prop-2-enylsulfamoyl)benzamide
CID 78856246
4-(prop-2-enylsulfamoyl)benzoic acid
CID 2512621
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
CID 8987349
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 18091239
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 8984006
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 8951920

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate?
The IUPAC name of [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate (CID 8955054) is [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate.
What is the SMILES notation for [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate?
The canonical SMILES for [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate is C=CCNS(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)N(C(C)C)C(C)C)cc1.
What is the InChIKey of [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate?
The InChIKey is IDRGGAXBAWSMOR-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-7-12-20-27(24,25)17-10-8-16(9-11-17)19(23)26-15(6)18(22)21(13(2)3)14(4)5/h7-11,13-15,20H,1,12H2,2-6H3/t15-/m1/s1.
What are the key properties of [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate?
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate has a molecular weight of 396.51 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate is sourced from PubChem (CID 8955054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).