2-[[5-(benzylsulfamoyl)-2-methylbenzoyl]-methylamino]propanoic acid

C19H22N2O5S — CID 119209339

IUPAC2-[[5-(benzylsulfamoyl)-2-methylbenzoyl]-methylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C19H22N2O5S/c1-13-9-10-16(11-17(13)18(22)21(3)14(2)19(23)24)27(25,26)20-12-15-7-5-4-6-8-15/h4-11,14,20H,12H2,1-3H3,(H,23,24)
InChIKeyKOHYGXDODKQXOB-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.02
Rot. Bonds7

About 2-[[5-(benzylsulfamoyl)-2-methylbenzoyl]-methylamino]propanoic acid

2-[[5-(benzylsulfamoyl)-2-methylbenzoyl]-methylamino]propanoic acid (PubChem CID 119209339) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-[[5-(benzylsulfamoyl)-2-methylbenzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[5-(benzylsulfamoyl)-2-methylbenzoyl]-methylamino]propanoic acid
PubChem CID119209339
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name2-[[5-(benzylsulfamoyl)-2-methylbenzoyl]-methylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C19H22N2O5S/c1-13-9-10-16(11-17(13)18(22)21(3)14(2)19(23)24)27(25,26)20-12-15-7-5-4-6-8-15/h4-11,14,20H,12H2,1-3H3,(H,23,24)
InChIKeyKOHYGXDODKQXOB-UHFFFAOYSA-N
XLogP2.02
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 71903697
5-(benzylsulfamoyl)-N,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 4808865
5-(benzylsulfamoyl)-N-[3-(butan-2-ylamino)-3-oxopropyl]-2-methylbenzamide
CID 55948933
5-(benzylsulfamoyl)-2-methyl-N-prop-2-enylbenzamide
CID 35154379
5-(benzylsulfamoyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 51166535
5-(benzylsulfamoyl)-2-methyl-N-[3-(methylamino)propyl]benzamide;hydrochloride
CID 119432113
N-[(1-benzylpyrazol-4-yl)methyl]-5-(benzylsulfamoyl)-N,2-dimethylbenzamide
CID 31798787
5-(benzylsulfamoyl)-2-methyl-N-(2-methylbutan-2-yl)benzamide
CID 46554762
5-(benzylsulfamoyl)-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylbenzamide
CID 33305075
[2-oxo-2-(propylamino)ethyl] 5-(benzylsulfamoyl)-2-methylbenzoate
CID 7837296
5-(benzylsulfamoyl)-2-[[(2R)-butan-2-yl]amino]benzoic acid
CID 99984205
5-(benzylsulfamoyl)-N-(2-chlorophenyl)-2-methylbenzamide
CID 30281742

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzylsulfamoyl)-2-methylbenzoyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[5-(benzylsulfamoyl)-2-methylbenzoyl]-methylamino]propanoic acid (CID 119209339) is 2-[[5-(benzylsulfamoyl)-2-methylbenzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[5-(benzylsulfamoyl)-2-methylbenzoyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[5-(benzylsulfamoyl)-2-methylbenzoyl]-methylamino]propanoic acid is Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)N(C)C(C)C(=O)O.
What is the InChIKey of 2-[[5-(benzylsulfamoyl)-2-methylbenzoyl]-methylamino]propanoic acid?
The InChIKey is KOHYGXDODKQXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-13-9-10-16(11-17(13)18(22)21(3)14(2)19(23)24)27(25,26)20-12-15-7-5-4-6-8-15/h4-11,14,20H,12H2,1-3H3,(H,23,24).
What are the key properties of 2-[[5-(benzylsulfamoyl)-2-methylbenzoyl]-methylamino]propanoic acid?
2-[[5-(benzylsulfamoyl)-2-methylbenzoyl]-methylamino]propanoic acid has a molecular weight of 390.46 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzylsulfamoyl)-2-methylbenzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 119209339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).