[(2S)-1-anilino-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate

C19H20N2O5S — CID 7828390

IUPAC[(2S)-1-anilino-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C19H20N2O5S/c1-3-13-20-27(24,25)17-11-9-15(10-12-17)19(23)26-14(2)18(22)21-16-7-5-4-6-8-16/h3-12,14,20H,1,13H2,2H3,(H,21,22)/t14-/m0/s1
InChIKeyCQFLWBGKVWLUFK-AWEZNQCLSA-N
MW388.45 g/mol
LogP2.33
Rot. Bonds8

About [(2S)-1-anilino-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate

[(2S)-1-anilino-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate (PubChem CID 7828390) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is [(2S)-1-anilino-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-anilino-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
PubChem CID7828390
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name[(2S)-1-anilino-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C19H20N2O5S/c1-3-13-20-27(24,25)17-11-9-15(10-12-17)19(23)26-14(2)18(22)21-16-7-5-4-6-8-16/h3-12,14,20H,1,13H2,2H3,(H,21,22)/t14-/m0/s1
InChIKeyCQFLWBGKVWLUFK-AWEZNQCLSA-N
XLogP2.33
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7828103
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8954994
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828340
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8955054
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828392
(1-anilino-1-oxopropan-2-yl) 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 4791564
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8955010
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973809
2-methyl-N-[4-(prop-2-enylsulfamoyl)phenyl]propanamide
CID 6467571
4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296552
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
CID 8987349
[(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506398

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate (CID 7828390) is [(2S)-1-anilino-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-anilino-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-anilino-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate is C=CCNS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of [(2S)-1-anilino-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate?
The InChIKey is CQFLWBGKVWLUFK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-3-13-20-27(24,25)17-11-9-15(10-12-17)19(23)26-14(2)18(22)21-16-7-5-4-6-8-16/h3-12,14,20H,1,13H2,2H3,(H,21,22)/t14-/m0/s1.
What are the key properties of [(2S)-1-anilino-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate?
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate has a molecular weight of 388.45 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-anilino-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate is sourced from PubChem (CID 7828390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).