4-[2-(dimethylamino)propylsulfamoylmethyl]benzoic acid

C13H20N2O4S — CID 61042934

IUPAC4-[2-(dimethylamino)propylsulfamoylmethyl]benzoic acid
SMILESCC(CNS(=O)(=O)Cc1ccc(C(=O)O)cc1)N(C)C
InChIInChI=1S/C13H20N2O4S/c1-10(15(2)3)8-14-20(18,19)9-11-4-6-12(7-5-11)13(16)17/h4-7,10,14H,8-9H2,1-3H3,(H,16,17)
InChIKeyDHGAKMLIHUQOBS-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.75
Rot. Bonds7

About 4-[2-(dimethylamino)propylsulfamoylmethyl]benzoic acid

4-[2-(dimethylamino)propylsulfamoylmethyl]benzoic acid (PubChem CID 61042934) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-[2-(dimethylamino)propylsulfamoylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(dimethylamino)propylsulfamoylmethyl]benzoic acid
PubChem CID61042934
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name4-[2-(dimethylamino)propylsulfamoylmethyl]benzoic acid
SMILESCC(CNS(=O)(=O)Cc1ccc(C(=O)O)cc1)N(C)C
InChIInChI=1S/C13H20N2O4S/c1-10(15(2)3)8-14-20(18,19)9-11-4-6-12(7-5-11)13(16)17/h4-7,10,14H,8-9H2,1-3H3,(H,16,17)
InChIKeyDHGAKMLIHUQOBS-UHFFFAOYSA-N
XLogP0.75
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499045
4-[(2-ethyl-2-hydroxybutyl)sulfamoylmethyl]benzoic acid
CID 65105756
4-[[[(2R)-1-(ethylsulfonylamino)propan-2-yl]amino]methyl]benzoic acid
CID 125447770
4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid
CID 60748830
4-[[[4-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122031179
4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid
CID 79254320
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoylmethyl]benzoic acid
CID 79253818
methyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate
CID 83030316
4-(hexan-3-ylsulfamoylmethyl)benzoic acid
CID 62119651
4-[[methyl(2-methylpropylsulfamoyl)amino]methyl]benzoic acid
CID 114814469
1-(3-aminophenyl)-N-[2-(dimethylamino)propyl]methanesulfonamide
CID 61126237
4-(prop-2-enylsulfamoylmethyl)benzoic acid
CID 43362558

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)propylsulfamoylmethyl]benzoic acid?
The IUPAC name of 4-[2-(dimethylamino)propylsulfamoylmethyl]benzoic acid (CID 61042934) is 4-[2-(dimethylamino)propylsulfamoylmethyl]benzoic acid.
What is the SMILES notation for 4-[2-(dimethylamino)propylsulfamoylmethyl]benzoic acid?
The canonical SMILES for 4-[2-(dimethylamino)propylsulfamoylmethyl]benzoic acid is CC(CNS(=O)(=O)Cc1ccc(C(=O)O)cc1)N(C)C.
What is the InChIKey of 4-[2-(dimethylamino)propylsulfamoylmethyl]benzoic acid?
The InChIKey is DHGAKMLIHUQOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-10(15(2)3)8-14-20(18,19)9-11-4-6-12(7-5-11)13(16)17/h4-7,10,14H,8-9H2,1-3H3,(H,16,17).
What are the key properties of 4-[2-(dimethylamino)propylsulfamoylmethyl]benzoic acid?
4-[2-(dimethylamino)propylsulfamoylmethyl]benzoic acid has a molecular weight of 300.38 g/mol, XLogP of 0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)propylsulfamoylmethyl]benzoic acid is sourced from PubChem (CID 61042934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).