3-[[3-(dimethylamino)-4-methylphenyl]sulfamoyl-methylamino]propanoic acid

C13H21N3O4S — CID 115376567

IUPAC3-[[3-(dimethylamino)-4-methylphenyl]sulfamoyl-methylamino]propanoic acid
SMILESCc1ccc(NS(=O)(=O)N(C)CCC(=O)O)cc1N(C)C
InChIInChI=1S/C13H21N3O4S/c1-10-5-6-11(9-12(10)15(2)3)14-21(19,20)16(4)8-7-13(17)18/h5-6,9,14H,7-8H2,1-4H3,(H,17,18)
InChIKeyKADFRGXWWHDPFW-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.12
Rot. Bonds7

About 3-[[3-(dimethylamino)-4-methylphenyl]sulfamoyl-methylamino]propanoic acid

3-[[3-(dimethylamino)-4-methylphenyl]sulfamoyl-methylamino]propanoic acid (PubChem CID 115376567) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 3-[[3-(dimethylamino)-4-methylphenyl]sulfamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(dimethylamino)-4-methylphenyl]sulfamoyl-methylamino]propanoic acid
PubChem CID115376567
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name3-[[3-(dimethylamino)-4-methylphenyl]sulfamoyl-methylamino]propanoic acid
SMILESCc1ccc(NS(=O)(=O)N(C)CCC(=O)O)cc1N(C)C
InChIInChI=1S/C13H21N3O4S/c1-10-5-6-11(9-12(10)15(2)3)14-21(19,20)16(4)8-7-13(17)18/h5-6,9,14H,7-8H2,1-4H3,(H,17,18)
InChIKeyKADFRGXWWHDPFW-UHFFFAOYSA-N
XLogP1.12
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]propanoic acid
CID 115378615
3-[[2-carboxyethyl(methyl)sulfamoyl]amino]benzoic acid
CID 84760738
3-[(4-chloro-3-methoxyphenyl)sulfamoyl-methylamino]propanoic acid
CID 107620926
4-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]butanoic acid
CID 115378583
2-(dimethylamino)-1-methyl-4-(sulfamoylamino)benzene
CID 112573869
1-chloro-N-[3-(dimethylamino)-4-methylphenyl]methanesulfonamide
CID 115379001
2-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]acetic acid
CID 115378578
3-[methyl(pyrimidin-5-ylsulfamoyl)amino]propanoic acid
CID 107587564
N-[3-(dimethylamino)-4-methylphenyl]-4-hydroxybenzenesulfonamide
CID 115378355
3-[(3,4-dimethylphenyl)methylsulfonyl-methylamino]propanoic acid
CID 122069208
methyl 3-[(4-bromo-3,5-dimethylphenyl)sulfamoyl-methylamino]propanoate
CID 107571636
2-bromo-4-[[3-hydroxypropyl(methyl)sulfamoyl]amino]-1-methylbenzene
CID 114134965

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(dimethylamino)-4-methylphenyl]sulfamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[[3-(dimethylamino)-4-methylphenyl]sulfamoyl-methylamino]propanoic acid (CID 115376567) is 3-[[3-(dimethylamino)-4-methylphenyl]sulfamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[3-(dimethylamino)-4-methylphenyl]sulfamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[3-(dimethylamino)-4-methylphenyl]sulfamoyl-methylamino]propanoic acid is Cc1ccc(NS(=O)(=O)N(C)CCC(=O)O)cc1N(C)C.
What is the InChIKey of 3-[[3-(dimethylamino)-4-methylphenyl]sulfamoyl-methylamino]propanoic acid?
The InChIKey is KADFRGXWWHDPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-10-5-6-11(9-12(10)15(2)3)14-21(19,20)16(4)8-7-13(17)18/h5-6,9,14H,7-8H2,1-4H3,(H,17,18).
What are the key properties of 3-[[3-(dimethylamino)-4-methylphenyl]sulfamoyl-methylamino]propanoic acid?
3-[[3-(dimethylamino)-4-methylphenyl]sulfamoyl-methylamino]propanoic acid has a molecular weight of 315.40 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(dimethylamino)-4-methylphenyl]sulfamoyl-methylamino]propanoic acid is sourced from PubChem (CID 115376567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).