3-[N-(3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid

C16H13F3N2O6S — CID 50893225

IUPAC3-[N-(3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid
SMILESO=C(O)CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13F3N2O6S/c17-16(18,19)11-3-1-4-12(9-11)20(8-7-15(22)23)28(26,27)14-6-2-5-13(10-14)21(24)25/h1-6,9-10H,7-8H2,(H,22,23)
InChIKeyHXPVCYIEWKOZKD-UHFFFAOYSA-N
MW418.35 g/mol
LogP3.28
Rot. Bonds7

About 3-[N-(3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid

3-[N-(3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid (PubChem CID 50893225) has the molecular formula C16H13F3N2O6S and a molecular weight of 418.35 g/mol. Its IUPAC name is 3-[N-(3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid
PubChem CID50893225
Molecular FormulaC16H13F3N2O6S
Molecular Weight418.35 g/mol
Exact Mass418.04
IUPAC Name3-[N-(3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid
SMILESO=C(O)CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13F3N2O6S/c17-16(18,19)11-3-1-4-12(9-11)20(8-7-15(22)23)28(26,27)14-6-2-5-13(10-14)21(24)25/h1-6,9-10H,7-8H2,(H,22,23)
InChIKeyHXPVCYIEWKOZKD-UHFFFAOYSA-N
XLogP3.28
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 53.28
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

4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50889630
4-(3-methoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50891561
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1298495
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-nitrophenyl)acetamide
CID 126034079
3-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50892323
3-(2-iodo-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891292
3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008749
4-(4-chloro-3-methyl-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50895569
3-(2-methoxy-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891591
2-[N-naphthalen-2-ylsulfonyl-3-(trifluoromethyl)anilino]acetic acid
CID 100531866
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3109583
3-(4-bromo-2-chloro-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50893387

Frequently Asked Questions

What is the IUPAC name of 3-[N-(3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid?
The IUPAC name of 3-[N-(3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid (CID 50893225) is 3-[N-(3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid.
What is the SMILES notation for 3-[N-(3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid?
The canonical SMILES for 3-[N-(3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid is O=C(O)CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[N-(3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid?
The InChIKey is HXPVCYIEWKOZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O6S/c17-16(18,19)11-3-1-4-12(9-11)20(8-7-15(22)23)28(26,27)14-6-2-5-13(10-14)21(24)25/h1-6,9-10H,7-8H2,(H,22,23).
What are the key properties of 3-[N-(3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid?
3-[N-(3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid has a molecular weight of 418.35 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid is sourced from PubChem (CID 50893225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).