3-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]-2-methylpropanoic acid

C12H16N2O6S — CID 62674294

IUPAC3-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
SMILESCc1cc(S(=O)(=O)NCC(C)C(=O)O)cc([N+](=O)[O-])c1C
InChIInChI=1S/C12H16N2O6S/c1-7-4-10(5-11(9(7)3)14(17)18)21(19,20)13-6-8(2)12(15)16/h4-5,8,13H,6H2,1-3H3,(H,15,16)
InChIKeyKUDYXOPZDHPMAW-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.21
Rot. Bonds6

About 3-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]-2-methylpropanoic acid

3-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]-2-methylpropanoic acid (PubChem CID 62674294) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
PubChem CID62674294
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name3-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
SMILESCc1cc(S(=O)(=O)NCC(C)C(=O)O)cc([N+](=O)[O-])c1C
InChIInChI=1S/C12H16N2O6S/c1-7-4-10(5-11(9(7)3)14(17)18)21(19,20)13-6-8(2)12(15)16/h4-5,8,13H,6H2,1-3H3,(H,15,16)
InChIKeyKUDYXOPZDHPMAW-UHFFFAOYSA-N
XLogP1.21
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.21
H-Bond Donors ≤ 52
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-(4-hydroxy-2-methylbutyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 66108645
3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
CID 82844659
3,4-dimethyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 60681266
3,4-dimethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide
CID 114616487
3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66166271
N-(2-amino-2-cyclopropylethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 115301303
3,4-dimethyl-N-[2-(methylamino)ethyl]-5-nitrobenzenesulfonamide
CID 62659310
N-(2-methoxyethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 7574341
N-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 114189123
N-(3-cyanopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 62667028
2-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]oxyacetamide
CID 115992099
N-ethoxy-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 60700382

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]-2-methylpropanoic acid (CID 62674294) is 3-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]-2-methylpropanoic acid is Cc1cc(S(=O)(=O)NCC(C)C(=O)O)cc([N+](=O)[O-])c1C.
What is the InChIKey of 3-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]-2-methylpropanoic acid?
The InChIKey is KUDYXOPZDHPMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-7-4-10(5-11(9(7)3)14(17)18)21(19,20)13-6-8(2)12(15)16/h4-5,8,13H,6H2,1-3H3,(H,15,16).
What are the key properties of 3-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]-2-methylpropanoic acid?
3-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]-2-methylpropanoic acid has a molecular weight of 316.34 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62674294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).