[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

C23H27N3O6S — CID 16578329

IUPAC[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OC(C)C(=O)NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C23H27N3O6S/c1-4-26(5-2)33(30,31)20-14-11-18(12-15-20)13-16-21(27)32-17(3)22(28)25-23(29)24-19-9-7-6-8-10-19/h6-17H,4-5H2,1-3H3,(H2,24,25,28,29)/b16-13+
InChIKeyBTJHVRPOKDCPHQ-DTQAZKPQSA-N
MW473.55 g/mol
LogP3.01
Rot. Bonds9

About [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 16578329) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
PubChem CID16578329
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OC(C)C(=O)NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C23H27N3O6S/c1-4-26(5-2)33(30,31)20-14-11-18(12-15-20)13-16-21(27)32-17(3)22(28)25-23(29)24-19-9-7-6-8-10-19/h6-17H,4-5H2,1-3H3,(H2,24,25,28,29)/b16-13+
InChIKeyBTJHVRPOKDCPHQ-DTQAZKPQSA-N
XLogP3.01
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-anilino-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2579080
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 55416969
(2-amino-2-oxo-1-phenylethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 16596571
(1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 78763934
(1-anilino-1-oxopropan-2-yl) 3-(4-chlorophenyl)prop-2-enoate
CID 4092648
(2-benzamido-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 55315296
[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2579057
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 7784744
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 46668649
N-[4-(diethylsulfamoyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1293099
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 2557534
N-(3-anilinopropyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 72690429

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (CID 16578329) is [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OC(C)C(=O)NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is BTJHVRPOKDCPHQ-DTQAZKPQSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-4-26(5-2)33(30,31)20-14-11-18(12-15-20)13-16-21(27)32-17(3)22(28)25-23(29)24-19-9-7-6-8-10-19/h6-17H,4-5H2,1-3H3,(H2,24,25,28,29)/b16-13+.
What are the key properties of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 473.55 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 16578329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).