(2-oxo-2-thiophen-2-ylethyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate

C22H19NO5S2 — CID 2596034

IUPAC(2-oxo-2-thiophen-2-ylethyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2cccs2)c1
InChIInChI=1S/C22H19NO5S2/c1-2-13-23(18-9-4-3-5-10-18)30(26,27)19-11-6-8-17(15-19)22(25)28-16-20(24)21-12-7-14-29-21/h2-12,14-15H,1,13,16H2
InChIKeyLUYGPCHXFCLPIV-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.17
Rot. Bonds9

About (2-oxo-2-thiophen-2-ylethyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate

(2-oxo-2-thiophen-2-ylethyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate (PubChem CID 2596034) has the molecular formula C22H19NO5S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
PubChem CID2596034
Molecular FormulaC22H19NO5S2
Molecular Weight441.53 g/mol
Exact Mass441.07
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2cccs2)c1
InChIInChI=1S/C22H19NO5S2/c1-2-13-23(18-9-4-3-5-10-18)30(26,27)19-11-6-8-17(15-19)22(25)28-16-20(24)21-12-7-14-29-21/h2-12,14-15H,1,13,16H2
InChIKeyLUYGPCHXFCLPIV-UHFFFAOYSA-N
XLogP4.17
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595941
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595774
(4-benzoylphenyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 3263241
(4-chlorophenyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2667184
[2-(N-methylanilino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2419101
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595869
[2-(ethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609460
[2-oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate
CID 2610490
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 16530670
cyanomethyl 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 3395491
N-benzhydryl-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 3357015
N-pentan-3-yl-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 2623054

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate (CID 2596034) is (2-oxo-2-thiophen-2-ylethyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate is C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2cccs2)c1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The InChIKey is LUYGPCHXFCLPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S2/c1-2-13-23(18-9-4-3-5-10-18)30(26,27)19-11-6-8-17(15-19)22(25)28-16-20(24)21-12-7-14-29-21/h2-12,14-15H,1,13,16H2.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
(2-oxo-2-thiophen-2-ylethyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate has a molecular weight of 441.53 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate is sourced from PubChem (CID 2596034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).