3-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)propanoic acid

C18H20N2O6S — CID 50892323

IUPAC3-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
SMILESCc1cc(C)c(N(CCC(=O)O)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C18H20N2O6S/c1-12-9-13(2)18(14(3)10-12)19(8-7-17(21)22)27(25,26)16-6-4-5-15(11-16)20(23)24/h4-6,9-11H,7-8H2,1-3H3,(H,21,22)
InChIKeyVXMSUFZAKJAKDE-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.19
Rot. Bonds7

About 3-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)propanoic acid

3-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)propanoic acid (PubChem CID 50892323) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is 3-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)propanoic acid.

Molecular Properties

Compound Name3-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
PubChem CID50892323
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name3-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
SMILESCc1cc(C)c(N(CCC(=O)O)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C18H20N2O6S/c1-12-9-13(2)18(14(3)10-12)19(8-7-17(21)22)27(25,26)16-6-4-5-15(11-16)20(23)24/h4-6,9-11H,7-8H2,1-3H3,(H,21,22)
InChIKeyVXMSUFZAKJAKDE-UHFFFAOYSA-N
XLogP3.19
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.19
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

2-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50892308
3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008749
3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid
CID 50894165
3-(2-methoxy-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891591
3-(2-iodo-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891292
3-(N-(3,4-dichlorophenyl)sulfonyl-2,4,6-trimethylanilino)propanoic acid
CID 50892318
4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50889630
4-(4-chloro-3-methyl-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50895569
2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50890046
3-[N-(3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid
CID 50893225
methyl 2-(3,5-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 50891954
3-(4-bromo-2-chloro-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50893387

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)propanoic acid?
The IUPAC name of 3-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)propanoic acid (CID 50892323) is 3-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)propanoic acid.
What is the SMILES notation for 3-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)propanoic acid?
The canonical SMILES for 3-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)propanoic acid is Cc1cc(C)c(N(CCC(=O)O)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of 3-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)propanoic acid?
The InChIKey is VXMSUFZAKJAKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-12-9-13(2)18(14(3)10-12)19(8-7-17(21)22)27(25,26)16-6-4-5-15(11-16)20(23)24/h4-6,9-11H,7-8H2,1-3H3,(H,21,22).
What are the key properties of 3-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)propanoic acid?
3-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)propanoic acid has a molecular weight of 392.43 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)propanoic acid is sourced from PubChem (CID 50892323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).