(2S)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate

C12H15N2O5S- — CID 9441553

IUPAC(2S)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate
SMILESC[C@H](NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)[O-]
InChIInChI=1S/C12H16N2O5S/c1-8(12(16)17)13-11(15)9-4-6-10(7-5-9)20(18,19)14(2)3/h4-8H,1-3H3,(H,13,15)(H,16,17)/p-1/t8-/m0/s1
InChIKeyVSEQOHQIPUQVGA-QMMMGPOBSA-M
MW299.33 g/mol
LogP-1.19
Rot. Bonds5

About (2S)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate

(2S)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate (PubChem CID 9441553) has the molecular formula C12H15N2O5S- and a molecular weight of 299.33 g/mol. Its IUPAC name is (2S)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Name(2S)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate
PubChem CID9441553
Molecular FormulaC12H15N2O5S-
Molecular Weight299.33 g/mol
Exact Mass299.07
IUPAC Name(2S)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate
SMILESC[C@H](NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)[O-]
InChIInChI=1S/C12H16N2O5S/c1-8(12(16)17)13-11(15)9-4-6-10(7-5-9)20(18,19)14(2)3/h4-8H,1-3H3,(H,13,15)(H,16,17)/p-1/t8-/m0/s1
InChIKeyVSEQOHQIPUQVGA-QMMMGPOBSA-M
XLogP-1.19
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-1.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-4-methylpentanoate
CID 9441550
4-(dimethylsulfamoyl)-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]benzamide
CID 41192964
4-(dimethylsulfamoyl)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide
CID 110347447
4-(dimethylsulfamoyl)-N-(1-hydroxypropan-2-yl)benzamide
CID 43418837
4-(dimethylsulfamoyl)-N-(1-phenylethyl)benzamide
CID 2914743
4-(dimethylsulfamoyl)-N-[(1R)-1-thiophen-2-ylethyl]benzamide
CID 7918075
N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-4-[methoxy(methyl)sulfamoyl]benzamide
CID 55894651
3-[[4-(dimethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119218999
4-(dimethylsulfamoyl)-N-(3-methyl-1-phenylbutyl)benzamide
CID 46568364
4-(benzamidocarbamoyl)-N,N-dimethylbenzenesulfonamide
CID 3304166
4-[[4-(dimethylsulfamoyl)benzoyl]amino]benzoate
CID 6978549
4-(dimethylsulfamoyl)-N-(3-hydroxy-2-methylpropyl)benzamide
CID 65031807

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate?
The IUPAC name of (2S)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate (CID 9441553) is (2S)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate.
What is the SMILES notation for (2S)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate?
The canonical SMILES for (2S)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate is C[C@H](NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate?
The InChIKey is VSEQOHQIPUQVGA-QMMMGPOBSA-M. The full InChI is InChI=1S/C12H16N2O5S/c1-8(12(16)17)13-11(15)9-4-6-10(7-5-9)20(18,19)14(2)3/h4-8H,1-3H3,(H,13,15)(H,16,17)/p-1/t8-/m0/s1.
What are the key properties of (2S)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate?
(2S)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate has a molecular weight of 299.33 g/mol, XLogP of -1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate is sourced from PubChem (CID 9441553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).