3-[4-[(dimethylamino)methyl]phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid

C19H24N2O4S — CID 56869798

IUPAC3-[4-[(dimethylamino)methyl]phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid
SMILESCC(C)NS(=O)(=O)c1cc(C(=O)O)cc(-c2ccc(CN(C)C)cc2)c1
InChIInChI=1S/C19H24N2O4S/c1-13(2)20-26(24,25)18-10-16(9-17(11-18)19(22)23)15-7-5-14(6-8-15)12-21(3)4/h5-11,13,20H,12H2,1-4H3,(H,22,23)
InChIKeyLAATYYGAUMCUTO-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.80
Rot. Bonds7

About 3-[4-[(dimethylamino)methyl]phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid

3-[4-[(dimethylamino)methyl]phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid (PubChem CID 56869798) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is 3-[4-[(dimethylamino)methyl]phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-[4-[(dimethylamino)methyl]phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid
PubChem CID56869798
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name3-[4-[(dimethylamino)methyl]phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid
SMILESCC(C)NS(=O)(=O)c1cc(C(=O)O)cc(-c2ccc(CN(C)C)cc2)c1
InChIInChI=1S/C19H24N2O4S/c1-13(2)20-26(24,25)18-10-16(9-17(11-18)19(22)23)15-7-5-14(6-8-15)12-21(3)4/h5-11,13,20H,12H2,1-4H3,(H,22,23)
InChIKeyLAATYYGAUMCUTO-UHFFFAOYSA-N
XLogP2.80
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(dimethylamino)methyl]phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 3-[4-[(dimethylamino)methyl]phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid (CID 56869798) is 3-[4-[(dimethylamino)methyl]phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-[4-[(dimethylamino)methyl]phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 3-[4-[(dimethylamino)methyl]phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid is CC(C)NS(=O)(=O)c1cc(C(=O)O)cc(-c2ccc(CN(C)C)cc2)c1.
What is the InChIKey of 3-[4-[(dimethylamino)methyl]phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid?
The InChIKey is LAATYYGAUMCUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-13(2)20-26(24,25)18-10-16(9-17(11-18)19(22)23)15-7-5-14(6-8-15)12-21(3)4/h5-11,13,20H,12H2,1-4H3,(H,22,23).
What are the key properties of 3-[4-[(dimethylamino)methyl]phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid?
3-[4-[(dimethylamino)methyl]phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid has a molecular weight of 376.48 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(dimethylamino)methyl]phenyl]-5-(propan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 56869798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).