[(2R)-3-oxobutan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate

C20H20ClNO5S — CID 30047508

IUPAC[(2R)-3-oxobutan-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(C)=O)c1
InChIInChI=1S/C20H20ClNO5S/c1-4-12-22(18-10-8-17(21)9-11-18)28(25,26)19-7-5-6-16(13-19)20(24)27-15(3)14(2)23/h4-11,13,15H,1,12H2,2-3H3/t15-/m1/s1
InChIKeySYXRCCZUSLCWMF-OAHLLOKOSA-N
MW421.90 g/mol
LogP3.86
Rot. Bonds8

About [(2R)-3-oxobutan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate

[(2R)-3-oxobutan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate (PubChem CID 30047508) has the molecular formula C20H20ClNO5S and a molecular weight of 421.90 g/mol. Its IUPAC name is [(2R)-3-oxobutan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate.

Molecular Properties

Compound Name[(2R)-3-oxobutan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
PubChem CID30047508
Molecular FormulaC20H20ClNO5S
Molecular Weight421.90 g/mol
Exact Mass421.08
IUPAC Name[(2R)-3-oxobutan-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(C)=O)c1
InChIInChI=1S/C20H20ClNO5S/c1-4-12-22(18-10-8-17(21)9-11-18)28(25,26)19-7-5-6-16(13-19)20(24)27-15(3)14(2)23/h4-11,13,15H,1,12H2,2-3H3/t15-/m1/s1
InChIKeySYXRCCZUSLCWMF-OAHLLOKOSA-N
XLogP3.86
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 53.86
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

[(2S)-1-amino-1-oxopropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609494
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609446
[(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-(ethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609460
[2-(4-chlorophenyl)-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595941
3-oxobutan-2-yl 3-[benzyl(phenyl)sulfamoyl]benzoate
CID 18286020
[(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
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2585592
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 46810520
[(1R)-1-cyanoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2617618

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-oxobutan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The IUPAC name of [(2R)-3-oxobutan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate (CID 30047508) is [(2R)-3-oxobutan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate.
What is the SMILES notation for [(2R)-3-oxobutan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The canonical SMILES for [(2R)-3-oxobutan-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(C)=O)c1.
What is the InChIKey of [(2R)-3-oxobutan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The InChIKey is SYXRCCZUSLCWMF-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H20ClNO5S/c1-4-12-22(18-10-8-17(21)9-11-18)28(25,26)19-7-5-6-16(13-19)20(24)27-15(3)14(2)23/h4-11,13,15H,1,12H2,2-3H3/t15-/m1/s1.
What are the key properties of [(2R)-3-oxobutan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
[(2R)-3-oxobutan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate has a molecular weight of 421.90 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-oxobutan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate is sourced from PubChem (CID 30047508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).