methyl 4-chloro-3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate

C20H16Cl2N2O4S — CID 52634255

IUPACmethyl 4-chloro-3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)N(Cc2cccnc2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H16Cl2N2O4S/c1-28-20(25)15-4-9-18(22)19(11-15)29(26,27)24(13-14-3-2-10-23-12-14)17-7-5-16(21)6-8-17/h2-12H,13H2,1H3
InChIKeyQVZIAGQYECIIDK-UHFFFAOYSA-N
MW451.33 g/mol
LogP4.57
Rot. Bonds6

About methyl 4-chloro-3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate

methyl 4-chloro-3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate (PubChem CID 52634255) has the molecular formula C20H16Cl2N2O4S and a molecular weight of 451.33 g/mol. Its IUPAC name is methyl 4-chloro-3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate
PubChem CID52634255
Molecular FormulaC20H16Cl2N2O4S
Molecular Weight451.33 g/mol
Exact Mass450.02
IUPAC Namemethyl 4-chloro-3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)N(Cc2cccnc2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H16Cl2N2O4S/c1-28-20(25)15-4-9-18(22)19(11-15)29(26,27)24(13-14-3-2-10-23-12-14)17-7-5-16(21)6-8-17/h2-12H,13H2,1H3
InChIKeyQVZIAGQYECIIDK-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

ethyl 3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate
CID 60611098
2,5-dichloro-N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)thiophene-3-sulfonamide
CID 52708261
2-bromo-N-(4-chlorophenyl)-4-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 52634284
2-chloro-N-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360581
4-chloro-N-(4-chlorophenyl)-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 52708249
N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)propane-2-sulfonamide
CID 14720281
4-bromo-N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 52634270
3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chloro-N,N-dimethylbenzamide
CID 43002771
methyl 3-[(3-fluoro-N-pyridin-3-ylsulfonylanilino)methyl]benzoate
CID 174898574
N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 52634275
4-acetyl-N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360477
4-methoxy-2-methyl-N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360451

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-chloro-3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate (CID 52634255) is methyl 4-chloro-3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate is COC(=O)c1ccc(Cl)c(S(=O)(=O)N(Cc2cccnc2)c2ccc(Cl)cc2)c1.
What is the InChIKey of methyl 4-chloro-3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate?
The InChIKey is QVZIAGQYECIIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O4S/c1-28-20(25)15-4-9-18(22)19(11-15)29(26,27)24(13-14-3-2-10-23-12-14)17-7-5-16(21)6-8-17/h2-12H,13H2,1H3.
What are the key properties of methyl 4-chloro-3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate?
methyl 4-chloro-3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)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-chloro-3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate is sourced from PubChem (CID 52634255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).