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

C13H18N2O4S — CID 114533536

IUPAC3-[N-(cyclopropylsulfamoyl)-2-methylanilino]propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)S(=O)(=O)NC1CC1
InChIInChI=1S/C13H18N2O4S/c1-10-4-2-3-5-12(10)15(9-8-13(16)17)20(18,19)14-11-6-7-11/h2-5,11,14H,6-9H2,1H3,(H,16,17)
InChIKeyFMDVTWZJOHFHQK-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.27
Rot. Bonds7

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

3-[N-(cyclopropylsulfamoyl)-2-methylanilino]propanoic acid (PubChem CID 114533536) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-[N-(cyclopropylsulfamoyl)-2-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(cyclopropylsulfamoyl)-2-methylanilino]propanoic acid
PubChem CID114533536
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-[N-(cyclopropylsulfamoyl)-2-methylanilino]propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)S(=O)(=O)NC1CC1
InChIInChI=1S/C13H18N2O4S/c1-10-4-2-3-5-12(10)15(9-8-13(16)17)20(18,19)14-11-6-7-11/h2-5,11,14H,6-9H2,1H3,(H,16,17)
InChIKeyFMDVTWZJOHFHQK-UHFFFAOYSA-N
XLogP1.27
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-cyclopentylsulfonyl-2-methylanilino)propanoic acid
CID 105360734
3-(N-ethylsulfonyl-2-methylanilino)propanoic acid
CID 28764157
3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid
CID 50889530
3-[N-(diethylsulfamoyl)-2-methylanilino]propanoic acid
CID 60827828
3-[N-(cyclohexylmethyl)-2-methylanilino]propanoic acid
CID 60838743
1-cyclopropyl-3-[2-(2-methyl-N-methylsulfonylanilino)ethyl]urea
CID 113068580
3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid
CID 50891386
3-[N-(cyclobutanecarbonyl)-2-methylanilino]propanoic acid
CID 60831633
3-(N-(4,4-dimethylcyclohexyl)-2-methylanilino)propanoic acid
CID 65059613
4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid
CID 50890002
3-[2-methyl-N-(oxolan-2-ylmethyl)anilino]propanoic acid
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N-cyclopropyl-3-(2,3-dimethyl-N-methylsulfonylanilino)propanamide
CID 113142557

Frequently Asked Questions

What is the IUPAC name of 3-[N-(cyclopropylsulfamoyl)-2-methylanilino]propanoic acid?
The IUPAC name of 3-[N-(cyclopropylsulfamoyl)-2-methylanilino]propanoic acid (CID 114533536) is 3-[N-(cyclopropylsulfamoyl)-2-methylanilino]propanoic acid.
What is the SMILES notation for 3-[N-(cyclopropylsulfamoyl)-2-methylanilino]propanoic acid?
The canonical SMILES for 3-[N-(cyclopropylsulfamoyl)-2-methylanilino]propanoic acid is Cc1ccccc1N(CCC(=O)O)S(=O)(=O)NC1CC1.
What is the InChIKey of 3-[N-(cyclopropylsulfamoyl)-2-methylanilino]propanoic acid?
The InChIKey is FMDVTWZJOHFHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-10-4-2-3-5-12(10)15(9-8-13(16)17)20(18,19)14-11-6-7-11/h2-5,11,14H,6-9H2,1H3,(H,16,17).
What are the key properties of 3-[N-(cyclopropylsulfamoyl)-2-methylanilino]propanoic acid?
3-[N-(cyclopropylsulfamoyl)-2-methylanilino]propanoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(cyclopropylsulfamoyl)-2-methylanilino]propanoic acid is sourced from PubChem (CID 114533536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).