5-[2-(dimethylamino)propylsulfamoyl]-2-methylbenzoic acid

C13H20N2O4S — CID 60748903

IUPAC5-[2-(dimethylamino)propylsulfamoyl]-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)NCC(C)N(C)C)cc1C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-9-5-6-11(7-12(9)13(16)17)20(18,19)14-8-10(2)15(3)4/h5-7,10,14H,8H2,1-4H3,(H,16,17)
InChIKeyPEQUFCPGXAKDKB-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.92
Rot. Bonds6

About 5-[2-(dimethylamino)propylsulfamoyl]-2-methylbenzoic acid

5-[2-(dimethylamino)propylsulfamoyl]-2-methylbenzoic acid (PubChem CID 60748903) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 5-[2-(dimethylamino)propylsulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[2-(dimethylamino)propylsulfamoyl]-2-methylbenzoic acid
PubChem CID60748903
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name5-[2-(dimethylamino)propylsulfamoyl]-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)NCC(C)N(C)C)cc1C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-9-5-6-11(7-12(9)13(16)17)20(18,19)14-8-10(2)15(3)4/h5-7,10,14H,8H2,1-4H3,(H,16,17)
InChIKeyPEQUFCPGXAKDKB-UHFFFAOYSA-N
XLogP0.92
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-hydroxybutylsulfamoyl)-2-methylbenzoic acid
CID 113491967
5-(2-methoxypropylsulfamoyl)-2-methylbenzoic acid
CID 102695710
5-(2-cyclopropylpropylsulfamoyl)-2-methylbenzoic acid
CID 115591314
5-(decylsulfamoyl)-2-methylbenzoic acid
CID 100820311
4-amino-2-[2-(dimethylamino)propylsulfamoyl]benzoic acid
CID 102931085
5-[3-(ethylamino)propylsulfamoyl]-2-methylbenzoic acid
CID 61403539
2-methyl-5-(3-methylpentan-2-ylsulfamoyl)benzoic acid
CID 61395216
5-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2-methylbenzoic acid
CID 106155990
5-[(3-amino-3-oxopropyl)sulfamoyl]-2-methylbenzoic acid
CID 43553454
2-methyl-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid
CID 61019508
3-[(3-carbamoyl-4-methylphenyl)sulfonylamino]-2-methylpropanoic acid
CID 62675880
2-hydroxy-5-(2-methylpropylsulfamoyl)benzoic acid
CID 14490063

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)propylsulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-[2-(dimethylamino)propylsulfamoyl]-2-methylbenzoic acid (CID 60748903) is 5-[2-(dimethylamino)propylsulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[2-(dimethylamino)propylsulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[2-(dimethylamino)propylsulfamoyl]-2-methylbenzoic acid is Cc1ccc(S(=O)(=O)NCC(C)N(C)C)cc1C(=O)O.
What is the InChIKey of 5-[2-(dimethylamino)propylsulfamoyl]-2-methylbenzoic acid?
The InChIKey is PEQUFCPGXAKDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-9-5-6-11(7-12(9)13(16)17)20(18,19)14-8-10(2)15(3)4/h5-7,10,14H,8H2,1-4H3,(H,16,17).
What are the key properties of 5-[2-(dimethylamino)propylsulfamoyl]-2-methylbenzoic acid?
5-[2-(dimethylamino)propylsulfamoyl]-2-methylbenzoic acid has a molecular weight of 300.38 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)propylsulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 60748903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).