methyl 4-[benzyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoate

C20H16Cl2N2O4S — CID 66601084

IUPACmethyl 4-[benzyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ncc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H16Cl2N2O4S/c1-28-20(25)15-7-9-17(10-8-15)29(26,27)24(13-14-5-3-2-4-6-14)19-18(22)11-16(21)12-23-19/h2-12H,13H2,1H3
InChIKeyFQVZJHJSLFVFRH-UHFFFAOYSA-N
MW451.33 g/mol
LogP4.57
Rot. Bonds6

About methyl 4-[benzyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoate

methyl 4-[benzyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoate (PubChem CID 66601084) has the molecular formula C20H16Cl2N2O4S and a molecular weight of 451.33 g/mol. Its IUPAC name is methyl 4-[benzyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[benzyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoate
PubChem CID66601084
Molecular FormulaC20H16Cl2N2O4S
Molecular Weight451.33 g/mol
Exact Mass450.02
IUPAC Namemethyl 4-[benzyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ncc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H16Cl2N2O4S/c1-28-20(25)15-7-9-17(10-8-15)29(26,27)24(13-14-5-3-2-4-6-14)19-18(22)11-16(21)12-23-19/h2-12H,13H2,1H3
InChIKeyFQVZJHJSLFVFRH-UHFFFAOYSA-N
XLogP4.57
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(4-methylphenyl)methyl]sulfamoyl]benzoate
CID 66601329
methyl 4-[benzyl-(3-methyl-2-pyridinyl)sulfamoyl]benzoate
CID 66601124
N-(3,5-dichloro-2-pyridinyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 141280137
4-[benzyl-(3-chloro-5-cyano-2-pyridinyl)sulfamoyl]benzoic acid
CID 118719633
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoate
CID 66601382
methyl 4-[(5-chloro-3-methyl-2-pyridinyl)-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
CID 66601389
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-cyclopropylindazol-5-yl)methyl]sulfamoyl]benzoate
CID 66837893
methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate
CID 26057385
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(cyclohexylmethyl)sulfamoyl]benzoate
CID 66601466
methyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate
CID 58128955
sodium 4-[benzyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
CID 91937401
6-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]pyridine-3-carboxylic acid
CID 70829040

Frequently Asked Questions

What is the IUPAC name of methyl 4-[benzyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-[benzyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoate (CID 66601084) is methyl 4-[benzyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[benzyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[benzyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ncc(Cl)cc2Cl)cc1.
What is the InChIKey of methyl 4-[benzyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoate?
The InChIKey is FQVZJHJSLFVFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O4S/c1-28-20(25)15-7-9-17(10-8-15)29(26,27)24(13-14-5-3-2-4-6-14)19-18(22)11-16(21)12-23-19/h2-12H,13H2,1H3.
What are the key properties of methyl 4-[benzyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoate?
methyl 4-[benzyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoate has a molecular weight of 451.33 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[benzyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoate is sourced from PubChem (CID 66601084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).