methyl 2-methyl-5-[phenyl(pyridin-3-yl)sulfamoyl]benzoate

C20H18N2O4S — CID 91296881

IUPACmethyl 2-methyl-5-[phenyl(pyridin-3-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N(c2ccccc2)c2cccnc2)ccc1C
InChIInChI=1S/C20H18N2O4S/c1-15-10-11-18(13-19(15)20(23)26-2)27(24,25)22(16-7-4-3-5-8-16)17-9-6-12-21-14-17/h3-14H,1-2H3
InChIKeyUGAGXDSHKMDSPQ-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.70
Rot. Bonds5

About methyl 2-methyl-5-[phenyl(pyridin-3-yl)sulfamoyl]benzoate

methyl 2-methyl-5-[phenyl(pyridin-3-yl)sulfamoyl]benzoate (PubChem CID 91296881) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is methyl 2-methyl-5-[phenyl(pyridin-3-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[phenyl(pyridin-3-yl)sulfamoyl]benzoate
PubChem CID91296881
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Namemethyl 2-methyl-5-[phenyl(pyridin-3-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N(c2ccccc2)c2cccnc2)ccc1C
InChIInChI=1S/C20H18N2O4S/c1-15-10-11-18(13-19(15)20(23)26-2)27(24,25)22(16-7-4-3-5-8-16)17-9-6-12-21-14-17/h3-14H,1-2H3
InChIKeyUGAGXDSHKMDSPQ-UHFFFAOYSA-N
XLogP3.70
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[phenyl(pyridin-3-yl)sulfamoyl]benzoate?
The IUPAC name of methyl 2-methyl-5-[phenyl(pyridin-3-yl)sulfamoyl]benzoate (CID 91296881) is methyl 2-methyl-5-[phenyl(pyridin-3-yl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-methyl-5-[phenyl(pyridin-3-yl)sulfamoyl]benzoate?
The canonical SMILES for methyl 2-methyl-5-[phenyl(pyridin-3-yl)sulfamoyl]benzoate is COC(=O)c1cc(S(=O)(=O)N(c2ccccc2)c2cccnc2)ccc1C.
What is the InChIKey of methyl 2-methyl-5-[phenyl(pyridin-3-yl)sulfamoyl]benzoate?
The InChIKey is UGAGXDSHKMDSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-15-10-11-18(13-19(15)20(23)26-2)27(24,25)22(16-7-4-3-5-8-16)17-9-6-12-21-14-17/h3-14H,1-2H3.
What are the key properties of methyl 2-methyl-5-[phenyl(pyridin-3-yl)sulfamoyl]benzoate?
methyl 2-methyl-5-[phenyl(pyridin-3-yl)sulfamoyl]benzoate has a molecular weight of 382.44 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[phenyl(pyridin-3-yl)sulfamoyl]benzoate is sourced from PubChem (CID 91296881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).