2-methyl-2-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid

C12H16N2O6S — CID 62817268

IUPAC2-methyl-2-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C(C)(C)C(=O)O
InChIInChI=1S/C12H16N2O6S/c1-8-5-6-9(14(17)18)7-10(8)21(19,20)13(4)12(2,3)11(15)16/h5-7H,1-4H3,(H,15,16)
InChIKeyAWBFFHNOECHQII-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.39
Rot. Bonds5

About 2-methyl-2-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid

2-methyl-2-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid (PubChem CID 62817268) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-methyl-2-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
PubChem CID62817268
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name2-methyl-2-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C(C)(C)C(=O)O
InChIInChI=1S/C12H16N2O6S/c1-8-5-6-9(14(17)18)7-10(8)21(19,20)13(4)12(2,3)11(15)16/h5-7H,1-4H3,(H,15,16)
InChIKeyAWBFFHNOECHQII-UHFFFAOYSA-N
XLogP1.39
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N,2-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 2920408
2-methyl-2-[methyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 62817099
2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 82846414
3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 61007016
sodium 2-methyl-5-nitrobenzenesulfonic acid
CID 23718308
2-methyl-2-[methyl-[(4-nitrophenyl)methylsulfonyl]amino]propanoic acid
CID 62819052
2-methyl-2-(2-methyl-5-nitrophenyl)propanoic acid
CID 131526104
N,N-dibenzyl-2-methyl-5-nitrobenzenesulfonamide
CID 2900051
2-(N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid
CID 100539643
methyl 4-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 100538012
2-methyl-5-nitrobenzenesulfonyl chloride
CID 8457
2-(2-methyl-N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid
CID 100540021

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 2-methyl-2-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid (CID 62817268) is 2-methyl-2-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 2-methyl-2-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid?
The InChIKey is AWBFFHNOECHQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-8-5-6-9(14(17)18)7-10(8)21(19,20)13(4)12(2,3)11(15)16/h5-7H,1-4H3,(H,15,16).
What are the key properties of 2-methyl-2-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid?
2-methyl-2-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid has a molecular weight of 316.34 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 62817268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).