(2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid

C10H13N3O6S — CID 120964478

IUPAC(2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid
SMILESCNS(=O)(=O)c1ccc(N[C@H](C)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13N3O6S/c1-6(10(14)15)12-8-4-3-7(20(18,19)11-2)5-9(8)13(16)17/h3-6,11-12H,1-2H3,(H,14,15)/t6-/m1/s1
InChIKeyBYUCNUNNYNEFQN-ZCFIWIBFSA-N
MW303.30 g/mol
LogP0.39
Rot. Bonds6

About (2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid

(2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid (PubChem CID 120964478) has the molecular formula C10H13N3O6S and a molecular weight of 303.30 g/mol. Its IUPAC name is (2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid
PubChem CID120964478
Molecular FormulaC10H13N3O6S
Molecular Weight303.30 g/mol
Exact Mass303.05
IUPAC Name(2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid
SMILESCNS(=O)(=O)c1ccc(N[C@H](C)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13N3O6S/c1-6(10(14)15)12-8-4-3-7(20(18,19)11-2)5-9(8)13(16)17/h3-6,11-12H,1-2H3,(H,14,15)/t6-/m1/s1
InChIKeyBYUCNUNNYNEFQN-ZCFIWIBFSA-N
XLogP0.39
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid
CID 120964419
2-(4-chloro-2-nitroanilino)propanoic acid
CID 43468856
(2S)-2-[4-(methylsulfamoyl)-2-nitroanilino]hexanoic acid
CID 122063020
4-(1-hydroxybut-3-yn-2-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 126827356
2-(4-iodo-2-nitroanilino)propanoic acid
CID 66064852
N-methyl-4-[(3-methyl-3-phenylbutan-2-yl)amino]-3-nitrobenzenesulfonamide
CID 133349973
2-[4-(methylsulfamoyl)-2-nitrophenyl]sulfanylpropanoic acid
CID 43386228
N-methyl-3-nitro-4-[[(1S)-1-thiophen-2-ylethyl]amino]benzenesulfonamide
CID 9109316
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid
CID 43386266
4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133350404
4-(cyclopent-3-en-1-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 133362103

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid?
The IUPAC name of (2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid (CID 120964478) is (2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid.
What is the SMILES notation for (2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid?
The canonical SMILES for (2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid is CNS(=O)(=O)c1ccc(N[C@H](C)C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of (2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid?
The InChIKey is BYUCNUNNYNEFQN-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H13N3O6S/c1-6(10(14)15)12-8-4-3-7(20(18,19)11-2)5-9(8)13(16)17/h3-6,11-12H,1-2H3,(H,14,15)/t6-/m1/s1.
What are the key properties of (2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid?
(2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid has a molecular weight of 303.30 g/mol, XLogP of 0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid is sourced from PubChem (CID 120964478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).