[(2S)-1-oxo-1-phenylpropan-2-yl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate

C25H22ClNO5S — CID 2585592

IUPAC[(2S)-1-oxo-1-phenylpropan-2-yl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@@H](C)C(=O)c2ccccc2)c1
InChIInChI=1S/C25H22ClNO5S/c1-3-16-27(20-12-8-5-9-13-20)33(30,31)21-14-15-23(26)22(17-21)25(29)32-18(2)24(28)19-10-6-4-7-11-19/h3-15,17-18H,1,16H2,2H3/t18-/m0/s1
InChIKeyXPSKJNWMNMDVKG-SFHVURJKSA-N
MW483.97 g/mol
LogP5.15
Rot. Bonds9

About [(2S)-1-oxo-1-phenylpropan-2-yl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate

[(2S)-1-oxo-1-phenylpropan-2-yl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate (PubChem CID 2585592) has the molecular formula C25H22ClNO5S and a molecular weight of 483.97 g/mol. Its IUPAC name is [(2S)-1-oxo-1-phenylpropan-2-yl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-phenylpropan-2-yl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
PubChem CID2585592
Molecular FormulaC25H22ClNO5S
Molecular Weight483.97 g/mol
Exact Mass483.09
IUPAC Name[(2S)-1-oxo-1-phenylpropan-2-yl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@@H](C)C(=O)c2ccccc2)c1
InChIInChI=1S/C25H22ClNO5S/c1-3-16-27(20-12-8-5-9-13-20)33(30,31)21-14-15-23(26)22(17-21)25(29)32-18(2)24(28)19-10-6-4-7-11-19/h3-15,17-18H,1,16H2,2H3/t18-/m0/s1
InChIKeyXPSKJNWMNMDVKG-SFHVURJKSA-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)-1-oxo-1-phenylpropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609446
2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid
CID 2375923
[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2585598
(2-methoxy-2-oxoethyl) 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 16569634
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 55366522
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595869
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609494
[(2R)-3-oxobutan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 30047508
(4-cyanophenyl)methyl 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2585699
[2-(3-methylanilino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 40895172
N-(2-amino-2-oxoethyl)-2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 9295541
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524474

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-phenylpropan-2-yl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The IUPAC name of [(2S)-1-oxo-1-phenylpropan-2-yl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate (CID 2585592) is [(2S)-1-oxo-1-phenylpropan-2-yl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-phenylpropan-2-yl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The canonical SMILES for [(2S)-1-oxo-1-phenylpropan-2-yl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate is C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@@H](C)C(=O)c2ccccc2)c1.
What is the InChIKey of [(2S)-1-oxo-1-phenylpropan-2-yl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The InChIKey is XPSKJNWMNMDVKG-SFHVURJKSA-N. The full InChI is InChI=1S/C25H22ClNO5S/c1-3-16-27(20-12-8-5-9-13-20)33(30,31)21-14-15-23(26)22(17-21)25(29)32-18(2)24(28)19-10-6-4-7-11-19/h3-15,17-18H,1,16H2,2H3/t18-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-phenylpropan-2-yl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]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 [(2S)-1-oxo-1-phenylpropan-2-yl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate is sourced from PubChem (CID 2585592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).