4-[(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid

C20H24N2O4S — CID 59643651

IUPAC4-[(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid
SMILESCc1cc(C)c(N2CCCC2)c(C)c1NS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H24N2O4S/c1-13-12-14(2)19(22-10-4-5-11-22)15(3)18(13)21-27(25,26)17-8-6-16(7-9-17)20(23)24/h6-9,12,21H,4-5,10-11H2,1-3H3,(H,23,24)
InChIKeyWOWCBTFDPQJLBJ-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.71
Rot. Bonds5

About 4-[(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid

4-[(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid (PubChem CID 59643651) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 4-[(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid
PubChem CID59643651
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name4-[(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid
SMILESCc1cc(C)c(N2CCCC2)c(C)c1NS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H24N2O4S/c1-13-12-14(2)19(22-10-4-5-11-22)15(3)18(13)21-27(25,26)17-8-6-16(7-9-17)20(23)24/h6-9,12,21H,4-5,10-11H2,1-3H3,(H,23,24)
InChIKeyWOWCBTFDPQJLBJ-UHFFFAOYSA-N
XLogP3.71
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid (CID 59643651) is 4-[(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid is Cc1cc(C)c(N2CCCC2)c(C)c1NS(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid?
The InChIKey is WOWCBTFDPQJLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-13-12-14(2)19(22-10-4-5-11-22)15(3)18(13)21-27(25,26)17-8-6-16(7-9-17)20(23)24/h6-9,12,21H,4-5,10-11H2,1-3H3,(H,23,24).
What are the key properties of 4-[(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid?
4-[(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid has a molecular weight of 388.49 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 59643651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).