[(2R)-1-oxo-1-phenylpropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate

C25H22ClNO5S — CID 2609446

IUPAC[(2R)-1-oxo-1-phenylpropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)c2ccccc2)c1
InChIInChI=1S/C25H22ClNO5S/c1-3-16-27(22-14-12-21(26)13-15-22)33(30,31)23-11-7-10-20(17-23)25(29)32-18(2)24(28)19-8-5-4-6-9-19/h3-15,17-18H,1,16H2,2H3/t18-/m1/s1
InChIKeyIUKMAJWLWKFYNC-GOSISDBHSA-N
MW483.97 g/mol
LogP5.15
Rot. Bonds9

About [(2R)-1-oxo-1-phenylpropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate

[(2R)-1-oxo-1-phenylpropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate (PubChem CID 2609446) has the molecular formula C25H22ClNO5S and a molecular weight of 483.97 g/mol. Its IUPAC name is [(2R)-1-oxo-1-phenylpropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-phenylpropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
PubChem CID2609446
Molecular FormulaC25H22ClNO5S
Molecular Weight483.97 g/mol
Exact Mass483.09
IUPAC Name[(2R)-1-oxo-1-phenylpropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)c2ccccc2)c1
InChIInChI=1S/C25H22ClNO5S/c1-3-16-27(22-14-12-21(26)13-15-22)33(30,31)23-11-7-10-20(17-23)25(29)32-18(2)24(28)19-8-5-4-6-9-19/h3-15,17-18H,1,16H2,2H3/t18-/m1/s1
InChIKeyIUKMAJWLWKFYNC-GOSISDBHSA-N
XLogP5.15
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.97
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-oxobutan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 30047508
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609494
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2585592
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595869
(4-chlorophenyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2667184
[2-(4-chlorophenyl)-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595941
[2-(ethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609460
(1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate
CID 4573416
[(2S)-1-amino-1-oxopropan-2-yl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 2550254
ethyl 2-[2-[3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3981203
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595774
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 46810520

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-phenylpropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The IUPAC name of [(2R)-1-oxo-1-phenylpropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate (CID 2609446) is [(2R)-1-oxo-1-phenylpropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate.
What is the SMILES notation for [(2R)-1-oxo-1-phenylpropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The canonical SMILES for [(2R)-1-oxo-1-phenylpropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate is C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)c2ccccc2)c1.
What is the InChIKey of [(2R)-1-oxo-1-phenylpropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The InChIKey is IUKMAJWLWKFYNC-GOSISDBHSA-N. The full InChI is InChI=1S/C25H22ClNO5S/c1-3-16-27(22-14-12-21(26)13-15-22)33(30,31)23-11-7-10-20(17-23)25(29)32-18(2)24(28)19-8-5-4-6-9-19/h3-15,17-18H,1,16H2,2H3/t18-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-phenylpropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate has a molecular weight of 483.97 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-phenylpropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate is sourced from PubChem (CID 2609446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).