[1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate

C23H27ClN2O6S — CID 55366522

IUPAC[1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OC(C)C(=O)NC(C)C)c1
InChIInChI=1S/C23H27ClN2O6S/c1-6-13-26(17-7-9-18(31-5)10-8-17)33(29,30)19-11-12-21(24)20(14-19)23(28)32-16(4)22(27)25-15(2)3/h6-12,14-16H,1,13H2,2-5H3,(H,25,27)
InChIKeyBILCLHCDSODYPK-UHFFFAOYSA-N
MW495.00 g/mol
LogP3.80
Rot. Bonds10

About [1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate

[1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate (PubChem CID 55366522) has the molecular formula C23H27ClN2O6S and a molecular weight of 495.00 g/mol. Its IUPAC name is [1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate.

Molecular Properties

Compound Name[1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
PubChem CID55366522
Molecular FormulaC23H27ClN2O6S
Molecular Weight495.00 g/mol
Exact Mass494.13
IUPAC Name[1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OC(C)C(=O)NC(C)C)c1
InChIInChI=1S/C23H27ClN2O6S/c1-6-13-26(17-7-9-18(31-5)10-8-17)33(29,30)19-11-12-21(24)20(14-19)23(28)32-16(4)22(27)25-15(2)3/h6-12,14-16H,1,13H2,2-5H3,(H,25,27)
InChIKeyBILCLHCDSODYPK-UHFFFAOYSA-N
XLogP3.80
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 16537435
[(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
2-chloro-N-cyclopropyl-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 27537246
2-chloro-N-(cyclopentylmethyl)-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 39211952
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 27952865
2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 52897023
[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2585598
N-benzyl-2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 17446439
2-chloro-N-(4-cyanophenyl)-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 2340317
2-chloro-N-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 27256751
ethyl 2-[[2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2415154

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate?
The IUPAC name of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate (CID 55366522) is [1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate.
What is the SMILES notation for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate?
The canonical SMILES for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate is C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OC(C)C(=O)NC(C)C)c1.
What is the InChIKey of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate?
The InChIKey is BILCLHCDSODYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O6S/c1-6-13-26(17-7-9-18(31-5)10-8-17)33(29,30)19-11-12-21(24)20(14-19)23(28)32-16(4)22(27)25-15(2)3/h6-12,14-16H,1,13H2,2-5H3,(H,25,27).
What are the key properties of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate?
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate has a molecular weight of 495.00 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate is sourced from PubChem (CID 55366522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).