(2S)-2-[4-(methylsulfamoyl)-2-nitroanilino]hexanoic acid

C13H19N3O6S — CID 122063020

IUPAC(2S)-2-[4-(methylsulfamoyl)-2-nitroanilino]hexanoic acid
SMILESCCCC[C@H](Nc1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H19N3O6S/c1-3-4-5-11(13(17)18)15-10-7-6-9(23(21,22)14-2)8-12(10)16(19)20/h6-8,11,14-15H,3-5H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyXUUJVNSNPCUJNL-NSHDSACASA-N
MW345.38 g/mol
LogP1.56
Rot. Bonds9

About (2S)-2-[4-(methylsulfamoyl)-2-nitroanilino]hexanoic acid

(2S)-2-[4-(methylsulfamoyl)-2-nitroanilino]hexanoic acid (PubChem CID 122063020) has the molecular formula C13H19N3O6S and a molecular weight of 345.38 g/mol. Its IUPAC name is (2S)-2-[4-(methylsulfamoyl)-2-nitroanilino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(methylsulfamoyl)-2-nitroanilino]hexanoic acid
PubChem CID122063020
Molecular FormulaC13H19N3O6S
Molecular Weight345.38 g/mol
Exact Mass345.10
IUPAC Name(2S)-2-[4-(methylsulfamoyl)-2-nitroanilino]hexanoic acid
SMILESCCCC[C@H](Nc1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H19N3O6S/c1-3-4-5-11(13(17)18)15-10-7-6-9(23(21,22)14-2)8-12(10)16(19)20/h6-8,11,14-15H,3-5H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyXUUJVNSNPCUJNL-NSHDSACASA-N
XLogP1.56
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.56
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-(methylsulfamoyl)-2-nitroanilino]propanoic acid
CID 120964478
4-(1-hydroxybut-3-yn-2-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 126827356
4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid
CID 43386266
(2R)-2-[(4-fluoro-3-nitrophenyl)sulfonylamino]pentanoic acid
CID 107564868
2-[4-(methylsulfamoyl)-2-nitrophenyl]sulfanylpropanoic acid
CID 43386228
(2S)-2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]pentanoic acid
CID 107564888
6-amino-2-(2,4-dinitroanilino)hexanoic acid;hydrochloride
CID 134346252
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
N-methyl-4-[(3-methyl-3-phenylbutan-2-yl)amino]-3-nitrobenzenesulfonamide
CID 133349973
2-(5-fluoro-2-nitroanilino)pentanoic acid
CID 62373870
4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133350404
(2S)-2-(3-ethoxy-4-nitroanilino)hexanoic acid
CID 122062837

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(methylsulfamoyl)-2-nitroanilino]hexanoic acid?
The IUPAC name of (2S)-2-[4-(methylsulfamoyl)-2-nitroanilino]hexanoic acid (CID 122063020) is (2S)-2-[4-(methylsulfamoyl)-2-nitroanilino]hexanoic acid.
What is the SMILES notation for (2S)-2-[4-(methylsulfamoyl)-2-nitroanilino]hexanoic acid?
The canonical SMILES for (2S)-2-[4-(methylsulfamoyl)-2-nitroanilino]hexanoic acid is CCCC[C@H](Nc1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-2-[4-(methylsulfamoyl)-2-nitroanilino]hexanoic acid?
The InChIKey is XUUJVNSNPCUJNL-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N3O6S/c1-3-4-5-11(13(17)18)15-10-7-6-9(23(21,22)14-2)8-12(10)16(19)20/h6-8,11,14-15H,3-5H2,1-2H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-[4-(methylsulfamoyl)-2-nitroanilino]hexanoic acid?
(2S)-2-[4-(methylsulfamoyl)-2-nitroanilino]hexanoic acid has a molecular weight of 345.38 g/mol, XLogP of 1.56, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(methylsulfamoyl)-2-nitroanilino]hexanoic acid is sourced from PubChem (CID 122063020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).