3-[[4-(dimethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid

C19H22N2O5S — CID 119218999

IUPAC3-[[4-(dimethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid
SMILESCC(C(=O)O)C(NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1ccccc1
InChIInChI=1S/C19H22N2O5S/c1-13(19(23)24)17(14-7-5-4-6-8-14)20-18(22)15-9-11-16(12-10-15)27(25,26)21(2)3/h4-13,17H,1-3H3,(H,20,22)(H,23,24)
InChIKeyBIOVKQPNFOVLPH-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.13
Rot. Bonds7

About 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid

3-[[4-(dimethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid (PubChem CID 119218999) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(dimethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid
PubChem CID119218999
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name3-[[4-(dimethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid
SMILESCC(C(=O)O)C(NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1ccccc1
InChIInChI=1S/C19H22N2O5S/c1-13(19(23)24)17(14-7-5-4-6-8-14)20-18(22)15-9-11-16(12-10-15)27(25,26)21(2)3/h4-13,17H,1-3H3,(H,20,22)(H,23,24)
InChIKeyBIOVKQPNFOVLPH-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(dimethylsulfamoyl)-N-(1-phenylethyl)benzamide
CID 2914743
4-(dimethylsulfamoyl)-N-(3-methyl-1-phenylbutyl)benzamide
CID 46568364
4-(dimethylsulfamoyl)-N-[(2R)-2-phenylpropyl]benzamide
CID 9301395
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-4-(dimethylsulfamoyl)benzamide
CID 8936839
(2R,3S)-3-[[4-(2-methoxyethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 97324356
4-(dimethylsulfamoyl)-N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]benzamide
CID 9048728
N-(2-anilino-2-oxo-1-phenylethyl)-4-(dimethylsulfamoyl)benzamide
CID 55779161
4-(benzamidocarbamoyl)-N,N-dimethylbenzenesulfonamide
CID 3304166
4-(dimethylsulfamoyl)-N-[(S)-phenyl(thiophen-2-yl)methyl]benzamide
CID 8853824
(2S)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate
CID 9441553
4-(dimethylsulfamoyl)-N-(1-hydroxypropan-2-yl)benzamide
CID 43418837
4-(dimethylsulfamoyl)-N-(3-hydroxy-3-phenylpropyl)benzamide
CID 90499587

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid (CID 119218999) is 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid is CC(C(=O)O)C(NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1ccccc1.
What is the InChIKey of 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid?
The InChIKey is BIOVKQPNFOVLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-13(19(23)24)17(14-7-5-4-6-8-14)20-18(22)15-9-11-16(12-10-15)27(25,26)21(2)3/h4-13,17H,1-3H3,(H,20,22)(H,23,24).
What are the key properties of 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid?
3-[[4-(dimethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 390.46 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 119218999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).