3-[N-(diethylsulfamoyl)-2-methylanilino]propanoic acid

C14H22N2O4S — CID 60827828

IUPAC3-[N-(diethylsulfamoyl)-2-methylanilino]propanoic acid
SMILESCCN(CC)S(=O)(=O)N(CCC(=O)O)c1ccccc1C
InChIInChI=1S/C14H22N2O4S/c1-4-15(5-2)21(19,20)16(11-10-14(17)18)13-9-7-6-8-12(13)3/h6-9H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeySBLJNQVVWFGOSS-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.86
Rot. Bonds8

About 3-[N-(diethylsulfamoyl)-2-methylanilino]propanoic acid

3-[N-(diethylsulfamoyl)-2-methylanilino]propanoic acid (PubChem CID 60827828) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-[N-(diethylsulfamoyl)-2-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(diethylsulfamoyl)-2-methylanilino]propanoic acid
PubChem CID60827828
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name3-[N-(diethylsulfamoyl)-2-methylanilino]propanoic acid
SMILESCCN(CC)S(=O)(=O)N(CCC(=O)O)c1ccccc1C
InChIInChI=1S/C14H22N2O4S/c1-4-15(5-2)21(19,20)16(11-10-14(17)18)13-9-7-6-8-12(13)3/h6-9H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeySBLJNQVVWFGOSS-UHFFFAOYSA-N
XLogP1.86
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-ethylsulfonyl-2-methylanilino)propanoic acid
CID 28764157
3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid
CID 50889530
3-[N-(cyclopropylsulfamoyl)-2-methylanilino]propanoic acid
CID 114533536
3-(N-cyclopentylsulfonyl-2-methylanilino)propanoic acid
CID 105360734
3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid
CID 50891386
4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid
CID 50890002
3-(2-methyl-N-pentan-3-ylanilino)propanoic acid
CID 65059233
3-[[2-(N-ethyl-2-methylanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60987713
3-(N-ethylsulfonyl-2-iodoanilino)propanoic acid
CID 50890749
3-(2-amino-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid
CID 63118493
3-[N-[2-(dimethylamino)ethyl]-2-methylanilino]propanoic acid
CID 60839076
3-(N-ethyl-2,3-dimethylanilino)propanoic acid
CID 82318760

Frequently Asked Questions

What is the IUPAC name of 3-[N-(diethylsulfamoyl)-2-methylanilino]propanoic acid?
The IUPAC name of 3-[N-(diethylsulfamoyl)-2-methylanilino]propanoic acid (CID 60827828) is 3-[N-(diethylsulfamoyl)-2-methylanilino]propanoic acid.
What is the SMILES notation for 3-[N-(diethylsulfamoyl)-2-methylanilino]propanoic acid?
The canonical SMILES for 3-[N-(diethylsulfamoyl)-2-methylanilino]propanoic acid is CCN(CC)S(=O)(=O)N(CCC(=O)O)c1ccccc1C.
What is the InChIKey of 3-[N-(diethylsulfamoyl)-2-methylanilino]propanoic acid?
The InChIKey is SBLJNQVVWFGOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-4-15(5-2)21(19,20)16(11-10-14(17)18)13-9-7-6-8-12(13)3/h6-9H,4-5,10-11H2,1-3H3,(H,17,18).
What are the key properties of 3-[N-(diethylsulfamoyl)-2-methylanilino]propanoic acid?
3-[N-(diethylsulfamoyl)-2-methylanilino]propanoic acid has a molecular weight of 314.41 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(diethylsulfamoyl)-2-methylanilino]propanoic acid is sourced from PubChem (CID 60827828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).