methyl 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate

C17H13ClN2O4S2 — CID 154749823

IUPACmethyl 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C17H13ClN2O4S2/c1-24-16(21)12-4-8-14(9-5-12)26(22,23)20-17-19-15(10-25-17)11-2-6-13(18)7-3-11/h2-10H,1H3,(H,19,20)
InChIKeyGLYPLUZNMCWSSO-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.05
Rot. Bonds5

About methyl 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate

methyl 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate (PubChem CID 154749823) has the molecular formula C17H13ClN2O4S2 and a molecular weight of 408.89 g/mol. Its IUPAC name is methyl 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate
PubChem CID154749823
Molecular FormulaC17H13ClN2O4S2
Molecular Weight408.89 g/mol
Exact Mass408.00
IUPAC Namemethyl 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C17H13ClN2O4S2/c1-24-16(21)12-4-8-14(9-5-12)26(22,23)20-17-19-15(10-25-17)11-2-6-13(18)7-3-11/h2-10H,1H3,(H,19,20)
InChIKeyGLYPLUZNMCWSSO-UHFFFAOYSA-N
XLogP4.05
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_F(1)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-chlorobenzenesulfonamide
CID 91966356
4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 112769091
methyl 4-[2-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-1,3-thiazol-4-yl]benzoate
CID 121044368
4-chloro-N-[4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 3009168
methyl 4-fluoro-3-[(4-phenyl-1,3-thiazol-2-yl)sulfamoyl]benzoate
CID 95038335
4-(benzenesulfonamido)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]benzamide
CID 121043565
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121041309
4-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 10222134
methyl 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 84565441
4-bromo-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 1359200
4-cyano-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 2441401
2-bromo-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4,5-dimethoxybenzenesulfonamide
CID 112773655

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate (CID 154749823) is methyl 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1.
What is the InChIKey of methyl 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate?
The InChIKey is GLYPLUZNMCWSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O4S2/c1-24-16(21)12-4-8-14(9-5-12)26(22,23)20-17-19-15(10-25-17)11-2-6-13(18)7-3-11/h2-10H,1H3,(H,19,20).
What are the key properties of methyl 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate?
methyl 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate has a molecular weight of 408.89 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate is sourced from PubChem (CID 154749823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).