2-[4-[3-(dimethylamino)propyl-methylsulfamoyl]phenyl]acetic acid

C14H22N2O4S — CID 63694485

IUPAC2-[4-[3-(dimethylamino)propyl-methylsulfamoyl]phenyl]acetic acid
SMILESCN(C)CCCN(C)S(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H22N2O4S/c1-15(2)9-4-10-16(3)21(19,20)13-7-5-12(6-8-13)11-14(17)18/h5-8H,4,9-11H2,1-3H3,(H,17,18)
InChIKeyHPZMJHKGXYEUOR-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.89
Rot. Bonds8

About 2-[4-[3-(dimethylamino)propyl-methylsulfamoyl]phenyl]acetic acid

2-[4-[3-(dimethylamino)propyl-methylsulfamoyl]phenyl]acetic acid (PubChem CID 63694485) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[4-[3-(dimethylamino)propyl-methylsulfamoyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(dimethylamino)propyl-methylsulfamoyl]phenyl]acetic acid
PubChem CID63694485
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-[4-[3-(dimethylamino)propyl-methylsulfamoyl]phenyl]acetic acid
SMILESCN(C)CCCN(C)S(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H22N2O4S/c1-15(2)9-4-10-16(3)21(19,20)13-7-5-12(6-8-13)11-14(17)18/h5-8H,4,9-11H2,1-3H3,(H,17,18)
InChIKeyHPZMJHKGXYEUOR-UHFFFAOYSA-N
XLogP0.89
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide
CID 55225592
2-[4-[(2-amino-2-oxoethyl)-methylsulfamoyl]phenyl]acetic acid
CID 43440524
4-(cyanomethyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide
CID 79195632
2-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]acetic acid
CID 113224421
4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 43244916
2-[4-[methyl(phenyl)sulfamoyl]phenyl]acetic acid
CID 43440325
5-[3-(dimethylamino)propyl-methylsulfamoyl]-2-fluorobenzoic acid
CID 63693254
2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]acetamide
CID 154513801
3-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid
CID 63694828
3-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]propanoic acid
CID 54876098
N-[3-(dimethylamino)propyl]-N-methyl-4-[1-(methylamino)ethyl]benzenesulfonamide
CID 63700082
N,4-dibutyl-N-methylbenzenesulfonamide
CID 3736049

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(dimethylamino)propyl-methylsulfamoyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-(dimethylamino)propyl-methylsulfamoyl]phenyl]acetic acid (CID 63694485) is 2-[4-[3-(dimethylamino)propyl-methylsulfamoyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(dimethylamino)propyl-methylsulfamoyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(dimethylamino)propyl-methylsulfamoyl]phenyl]acetic acid is CN(C)CCCN(C)S(=O)(=O)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[3-(dimethylamino)propyl-methylsulfamoyl]phenyl]acetic acid?
The InChIKey is HPZMJHKGXYEUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-15(2)9-4-10-16(3)21(19,20)13-7-5-12(6-8-13)11-14(17)18/h5-8H,4,9-11H2,1-3H3,(H,17,18).
What are the key properties of 2-[4-[3-(dimethylamino)propyl-methylsulfamoyl]phenyl]acetic acid?
2-[4-[3-(dimethylamino)propyl-methylsulfamoyl]phenyl]acetic acid has a molecular weight of 314.41 g/mol, XLogP of 0.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(dimethylamino)propyl-methylsulfamoyl]phenyl]acetic acid is sourced from PubChem (CID 63694485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).