3-(3-nitrophenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C18H20N2O6S — CID 3477351

IUPAC3-(3-nitrophenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C18H20N2O6S/c1-11-7-12(2)18(13(3)8-11)27(25,26)19-16(10-17(21)22)14-5-4-6-15(9-14)20(23)24/h4-9,16,19H,10H2,1-3H3,(H,21,22)
InChIKeyHRIFAYUIKISDQB-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.01
Rot. Bonds7

About 3-(3-nitrophenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

3-(3-nitrophenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 3477351) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-(3-nitrophenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID3477351
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name3-(3-nitrophenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C18H20N2O6S/c1-11-7-12(2)18(13(3)8-11)27(25,26)19-16(10-17(21)22)14-5-4-6-15(9-14)20(23)24/h4-9,16,19H,10H2,1-3H3,(H,21,22)
InChIKeyHRIFAYUIKISDQB-UHFFFAOYSA-N
XLogP3.01
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-(3-nitrophenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 3477351) is 3-(3-nitrophenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-(3-nitrophenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-(3-nitrophenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of 3-(3-nitrophenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is HRIFAYUIKISDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-11-7-12(2)18(13(3)8-11)27(25,26)19-16(10-17(21)22)14-5-4-6-15(9-14)20(23)24/h4-9,16,19H,10H2,1-3H3,(H,21,22).
What are the key properties of 3-(3-nitrophenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
3-(3-nitrophenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 392.43 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 3477351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).