(1-amino-1-oxopropan-2-yl) 3-(benzylsulfamoyl)benzoate

C17H18N2O5S — CID 42900603

IUPAC(1-amino-1-oxopropan-2-yl) 3-(benzylsulfamoyl)benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)C(N)=O
InChIInChI=1S/C17H18N2O5S/c1-12(16(18)20)24-17(21)14-8-5-9-15(10-14)25(22,23)19-11-13-6-3-2-4-7-13/h2-10,12,19H,11H2,1H3,(H2,18,20)
InChIKeyNDKIGLAWHNVHTE-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.20
Rot. Bonds7

About (1-amino-1-oxopropan-2-yl) 3-(benzylsulfamoyl)benzoate

(1-amino-1-oxopropan-2-yl) 3-(benzylsulfamoyl)benzoate (PubChem CID 42900603) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) 3-(benzylsulfamoyl)benzoate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) 3-(benzylsulfamoyl)benzoate
PubChem CID42900603
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name(1-amino-1-oxopropan-2-yl) 3-(benzylsulfamoyl)benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)C(N)=O
InChIInChI=1S/C17H18N2O5S/c1-12(16(18)20)24-17(21)14-8-5-9-15(10-14)25(22,23)19-11-13-6-3-2-4-7-13/h2-10,12,19H,11H2,1H3,(H2,18,20)
InChIKeyNDKIGLAWHNVHTE-UHFFFAOYSA-N
XLogP1.20
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-phenylethyl 3-(benzylsulfamoyl)benzoate
CID 16520938
[(1R)-1-(4-fluorophenyl)ethyl] 3-(benzylsulfamoyl)benzoate
CID 7666436
[2-oxo-2-(propan-2-ylamino)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2431315
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(benzylsulfamoyl)benzoate
CID 16520956
[(2S)-1-amino-1-oxopropan-2-yl] 3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 7976905
N-benzyl-3-(hydrazinecarbonyl)benzenesulfonamide
CID 2442245
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 55313269
[2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 25047077
[(2S)-1-amino-1-oxopropan-2-yl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate
CID 7898094
cyclohexylmethyl 3-(benzylsulfamoyl)benzoate
CID 7666483
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 7744890
N-(3-aminobutyl)-3-(benzylsulfamoyl)benzamide;hydrochloride
CID 119497312

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxopropan-2-yl) 3-(benzylsulfamoyl)benzoate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) 3-(benzylsulfamoyl)benzoate (CID 42900603) is (1-amino-1-oxopropan-2-yl) 3-(benzylsulfamoyl)benzoate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) 3-(benzylsulfamoyl)benzoate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) 3-(benzylsulfamoyl)benzoate is CC(OC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)C(N)=O.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) 3-(benzylsulfamoyl)benzoate?
The InChIKey is NDKIGLAWHNVHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-12(16(18)20)24-17(21)14-8-5-9-15(10-14)25(22,23)19-11-13-6-3-2-4-7-13/h2-10,12,19H,11H2,1H3,(H2,18,20).
What are the key properties of (1-amino-1-oxopropan-2-yl) 3-(benzylsulfamoyl)benzoate?
(1-amino-1-oxopropan-2-yl) 3-(benzylsulfamoyl)benzoate has a molecular weight of 362.41 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) 3-(benzylsulfamoyl)benzoate is sourced from PubChem (CID 42900603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).