[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate

C20H19N3O6S — CID 55480575

IUPAC[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)OC(C)C(=O)NC(=O)Nc2ccccc2)c1
InChIInChI=1S/C20H19N3O6S/c1-3-12-21-30(27,28)17-11-7-8-15(13-17)19(25)29-14(2)18(24)23-20(26)22-16-9-5-4-6-10-16/h1,4-11,13-14,21H,12H2,2H3,(H2,22,23,24,26)
InChIKeyJVRKYDHQPYHJHD-UHFFFAOYSA-N
MW429.45 g/mol
LogP1.49
Rot. Bonds7

About [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate

[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate (PubChem CID 55480575) has the molecular formula C20H19N3O6S and a molecular weight of 429.45 g/mol. Its IUPAC name is [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
PubChem CID55480575
Molecular FormulaC20H19N3O6S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC Name[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)OC(C)C(=O)NC(=O)Nc2ccccc2)c1
InChIInChI=1S/C20H19N3O6S/c1-3-12-21-30(27,28)17-11-7-8-15(13-17)19(25)29-14(2)18(24)23-20(26)22-16-9-5-4-6-10-16/h1,4-11,13-14,21H,12H2,2H3,(H2,22,23,24,26)
InChIKeyJVRKYDHQPYHJHD-UHFFFAOYSA-N
XLogP1.49
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-(furan-2-ylmethylsulfamoyl)benzoate
CID 46668074
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449982
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 38851930
N-phenyl-3-(prop-2-ynylsulfamoyl)benzamide
CID 46664277
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 42922356
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449852
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 46668615
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449899
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-methoxybenzoate
CID 46668075
[(1S)-1-(2-chlorophenyl)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 41104549
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449962
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate
CID 42900493

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate?
The IUPAC name of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate (CID 55480575) is [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate.
What is the SMILES notation for [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate?
The canonical SMILES for [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate is C#CCNS(=O)(=O)c1cccc(C(=O)OC(C)C(=O)NC(=O)Nc2ccccc2)c1.
What is the InChIKey of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate?
The InChIKey is JVRKYDHQPYHJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6S/c1-3-12-21-30(27,28)17-11-7-8-15(13-17)19(25)29-14(2)18(24)23-20(26)22-16-9-5-4-6-10-16/h1,4-11,13-14,21H,12H2,2H3,(H2,22,23,24,26).
What are the key properties of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate?
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate has a molecular weight of 429.45 g/mol, XLogP of 1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate is sourced from PubChem (CID 55480575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).