4-[benzyl-(3-chloro-5-methyl-2-pyridinyl)sulfamoyl]benzoic acid

C20H17ClN2O4S — CID 66601362

IUPAC4-[benzyl-(3-chloro-5-methyl-2-pyridinyl)sulfamoyl]benzoic acid
SMILESCc1cnc(N(Cc2ccccc2)S(=O)(=O)c2ccc(C(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C20H17ClN2O4S/c1-14-11-18(21)19(22-12-14)23(13-15-5-3-2-4-6-15)28(26,27)17-9-7-16(8-10-17)20(24)25/h2-12H,13H2,1H3,(H,24,25)
InChIKeyPKUVLDXZOGFVNS-UHFFFAOYSA-N
MW416.89 g/mol
LogP4.14
Rot. Bonds6

About 4-[benzyl-(3-chloro-5-methyl-2-pyridinyl)sulfamoyl]benzoic acid

4-[benzyl-(3-chloro-5-methyl-2-pyridinyl)sulfamoyl]benzoic acid (PubChem CID 66601362) has the molecular formula C20H17ClN2O4S and a molecular weight of 416.89 g/mol. Its IUPAC name is 4-[benzyl-(3-chloro-5-methyl-2-pyridinyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[benzyl-(3-chloro-5-methyl-2-pyridinyl)sulfamoyl]benzoic acid
PubChem CID66601362
Molecular FormulaC20H17ClN2O4S
Molecular Weight416.89 g/mol
Exact Mass416.06
IUPAC Name4-[benzyl-(3-chloro-5-methyl-2-pyridinyl)sulfamoyl]benzoic acid
SMILESCc1cnc(N(Cc2ccccc2)S(=O)(=O)c2ccc(C(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C20H17ClN2O4S/c1-14-11-18(21)19(22-12-14)23(13-15-5-3-2-4-6-15)28(26,27)17-9-7-16(8-10-17)20(24)25/h2-12H,13H2,1H3,(H,24,25)
InChIKeyPKUVLDXZOGFVNS-UHFFFAOYSA-N
XLogP4.14
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-(3-chloro-5-methyl-2-pyridinyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[benzyl-(3-chloro-5-methyl-2-pyridinyl)sulfamoyl]benzoic acid (CID 66601362) is 4-[benzyl-(3-chloro-5-methyl-2-pyridinyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[benzyl-(3-chloro-5-methyl-2-pyridinyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[benzyl-(3-chloro-5-methyl-2-pyridinyl)sulfamoyl]benzoic acid is Cc1cnc(N(Cc2ccccc2)S(=O)(=O)c2ccc(C(=O)O)cc2)c(Cl)c1.
What is the InChIKey of 4-[benzyl-(3-chloro-5-methyl-2-pyridinyl)sulfamoyl]benzoic acid?
The InChIKey is PKUVLDXZOGFVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4S/c1-14-11-18(21)19(22-12-14)23(13-15-5-3-2-4-6-15)28(26,27)17-9-7-16(8-10-17)20(24)25/h2-12H,13H2,1H3,(H,24,25).
What are the key properties of 4-[benzyl-(3-chloro-5-methyl-2-pyridinyl)sulfamoyl]benzoic acid?
4-[benzyl-(3-chloro-5-methyl-2-pyridinyl)sulfamoyl]benzoic acid has a molecular weight of 416.89 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-(3-chloro-5-methyl-2-pyridinyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 66601362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).