[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate

C22H24Cl2N2O5S — CID 46810520

IUPAC[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)OC(C)C(=O)NC(C)C)ccc1Cl
InChIInChI=1S/C22H24Cl2N2O5S/c1-5-12-26(18-9-7-17(23)8-10-18)32(29,30)20-13-16(6-11-19(20)24)22(28)31-15(4)21(27)25-14(2)3/h5-11,13-15H,1,12H2,2-4H3,(H,25,27)
InChIKeyWQRDNMCCBKIELT-UHFFFAOYSA-N
MW499.42 g/mol
LogP4.44
Rot. Bonds9

About [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate

[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate (PubChem CID 46810520) has the molecular formula C22H24Cl2N2O5S and a molecular weight of 499.42 g/mol. Its IUPAC name is [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate.

Molecular Properties

Compound Name[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
PubChem CID46810520
Molecular FormulaC22H24Cl2N2O5S
Molecular Weight499.42 g/mol
Exact Mass498.08
IUPAC Name[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)OC(C)C(=O)NC(C)C)ccc1Cl
InChIInChI=1S/C22H24Cl2N2O5S/c1-5-12-26(18-9-7-17(23)8-10-18)32(29,30)20-13-16(6-11-19(20)24)22(28)31-15(4)21(27)25-14(2)3/h5-11,13-15H,1,12H2,2-4H3,(H,25,27)
InChIKeyWQRDNMCCBKIELT-UHFFFAOYSA-N
XLogP4.44
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-cyanoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2617618
4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(3-methylbutyl)benzamide
CID 4262139
4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 46655382
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 55366522
[2-(4-tert-butylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2416304
[(2S)-1-amino-1-oxopropan-2-yl] 4-chloro-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 2485309
[(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
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609446
2-oxopropyl 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 42970176
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3,4-dichlorobenzoate
CID 9487944
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 46684950

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The IUPAC name of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate (CID 46810520) is [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate.
What is the SMILES notation for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The canonical SMILES for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate is C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)OC(C)C(=O)NC(C)C)ccc1Cl.
What is the InChIKey of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The InChIKey is WQRDNMCCBKIELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O5S/c1-5-12-26(18-9-7-17(23)8-10-18)32(29,30)20-13-16(6-11-19(20)24)22(28)31-15(4)21(27)25-14(2)3/h5-11,13-15H,1,12H2,2-4H3,(H,25,27).
What are the key properties of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate has a molecular weight of 499.42 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate is sourced from PubChem (CID 46810520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).