3-[(2,3-dimethyl-6-nitrophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid

C12H16N2O7S — CID 122071366

IUPAC3-[(2,3-dimethyl-6-nitrophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCc1ccc([N+](=O)[O-])c(S(=O)(=O)NCC(C)(O)C(=O)O)c1C
InChIInChI=1S/C12H16N2O7S/c1-7-4-5-9(14(18)19)10(8(7)2)22(20,21)13-6-12(3,17)11(15)16/h4-5,13,17H,6H2,1-3H3,(H,15,16)
InChIKeyUETLCZQRDGZCEG-UHFFFAOYSA-N
MW332.33 g/mol
LogP0.33
Rot. Bonds6

About 3-[(2,3-dimethyl-6-nitrophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid

3-[(2,3-dimethyl-6-nitrophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122071366) has the molecular formula C12H16N2O7S and a molecular weight of 332.33 g/mol. Its IUPAC name is 3-[(2,3-dimethyl-6-nitrophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2,3-dimethyl-6-nitrophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122071366
Molecular FormulaC12H16N2O7S
Molecular Weight332.33 g/mol
Exact Mass332.07
IUPAC Name3-[(2,3-dimethyl-6-nitrophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCc1ccc([N+](=O)[O-])c(S(=O)(=O)NCC(C)(O)C(=O)O)c1C
InChIInChI=1S/C12H16N2O7S/c1-7-4-5-9(14(18)19)10(8(7)2)22(20,21)13-6-12(3,17)11(15)16/h4-5,13,17H,6H2,1-3H3,(H,15,16)
InChIKeyUETLCZQRDGZCEG-UHFFFAOYSA-N
XLogP0.33
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 50.33
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

2-hydroxy-2-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 66174433
2-hydroxy-2-methyl-3-[(3-methyl-4-nitrophenyl)sulfonylamino]propanoic acid
CID 122071427
2,3-dimethyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120716435
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66171813
N-[2-(2-methoxyethylamino)ethyl]-2,3-dimethyl-6-nitrobenzenesulfonamide
CID 120717874
2-hydroxy-2-methyl-3-[[4-(propylsulfamoyl)phenyl]sulfonylamino]propanoic acid
CID 122071580
3-[(5-chloro-2-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173227
N-[3-(aminomethyl)pentan-3-yl]-2,3-dimethyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119981515
N-(1-amino-2,4-dimethylpentan-2-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide
CID 119985363
3-[(4-fluoro-2-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66174634
2,3-dimethyl-6-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977376
N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-3-nitrobenzenesulfonamide
CID 115363046

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethyl-6-nitrophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(2,3-dimethyl-6-nitrophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid (CID 122071366) is 3-[(2,3-dimethyl-6-nitrophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2,3-dimethyl-6-nitrophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(2,3-dimethyl-6-nitrophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid is Cc1ccc([N+](=O)[O-])c(S(=O)(=O)NCC(C)(O)C(=O)O)c1C.
What is the InChIKey of 3-[(2,3-dimethyl-6-nitrophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is UETLCZQRDGZCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O7S/c1-7-4-5-9(14(18)19)10(8(7)2)22(20,21)13-6-12(3,17)11(15)16/h4-5,13,17H,6H2,1-3H3,(H,15,16).
What are the key properties of 3-[(2,3-dimethyl-6-nitrophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid?
3-[(2,3-dimethyl-6-nitrophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 332.33 g/mol, XLogP of 0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethyl-6-nitrophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122071366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).