2-oxopropyl 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate

C19H18ClNO5S — CID 42970176

IUPAC2-oxopropyl 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(C)=O)ccc1Cl
InChIInChI=1S/C19H18ClNO5S/c1-3-11-21(16-7-5-4-6-8-16)27(24,25)18-12-15(9-10-17(18)20)19(23)26-13-14(2)22/h3-10,12H,1,11,13H2,2H3
InChIKeyDJLPPLSSHFHYNY-UHFFFAOYSA-N
MW407.88 g/mol
LogP3.47
Rot. Bonds8

About 2-oxopropyl 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate

2-oxopropyl 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate (PubChem CID 42970176) has the molecular formula C19H18ClNO5S and a molecular weight of 407.88 g/mol. Its IUPAC name is 2-oxopropyl 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name2-oxopropyl 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
PubChem CID42970176
Molecular FormulaC19H18ClNO5S
Molecular Weight407.88 g/mol
Exact Mass407.06
IUPAC Name2-oxopropyl 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(C)=O)ccc1Cl
InChIInChI=1S/C19H18ClNO5S/c1-3-11-21(16-7-5-4-6-8-16)27(24,25)18-12-15(9-10-17(18)20)19(23)26-13-14(2)22/h3-10,12H,1,11,13H2,2H3
InChIKeyDJLPPLSSHFHYNY-UHFFFAOYSA-N
XLogP3.47
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 53.47
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

[2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 42964112
5-(benzamidocarbamoyl)-2-chloro-N-phenyl-N-prop-2-enylbenzenesulfonamide
CID 26591753
4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]-N-propylbenzamide
CID 32736718
4-chloro-N-(2-chlorophenyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 26575051
N-(4-carbamoylphenyl)-4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 26253060
4-chloro-N-methyl-N-(2-phenoxyethyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 31213510
[2-(4-tert-butylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2416304
2-chloro-N-phenyl-N-prop-2-enyl-5-[(pyridine-2-carbonylamino)carbamoyl]benzenesulfonamide
CID 26533725
4-chloro-N-[2-(4-methoxyphenyl)ethyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 16552544
4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]-N-(1H-pyrazol-5-yl)benzamide
CID 52754440
4-chloro-N-(4-methyl-2-pyridinyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 35029142
[(2S)-1-amino-1-oxopropan-2-yl] 4-chloro-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 2485309

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The IUPAC name of 2-oxopropyl 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate (CID 42970176) is 2-oxopropyl 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate.
What is the SMILES notation for 2-oxopropyl 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The canonical SMILES for 2-oxopropyl 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate is C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(C)=O)ccc1Cl.
What is the InChIKey of 2-oxopropyl 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The InChIKey is DJLPPLSSHFHYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO5S/c1-3-11-21(16-7-5-4-6-8-16)27(24,25)18-12-15(9-10-17(18)20)19(23)26-13-14(2)22/h3-10,12H,1,11,13H2,2H3.
What are the key properties of 2-oxopropyl 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
2-oxopropyl 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate has a molecular weight of 407.88 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate is sourced from PubChem (CID 42970176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).