4-[(2,4-difluorophenyl)sulfonylamino]-2-(4-nitrophenyl)-2,3-dihydrothiophene-5-carboxylic acid

C17H12F2N2O6S2 — CID 70870060

IUPAC4-[(2,4-difluorophenyl)sulfonylamino]-2-(4-nitrophenyl)-2,3-dihydrothiophene-5-carboxylic acid
SMILESO=C(O)C1=C(NS(=O)(=O)c2ccc(F)cc2F)CC(c2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C17H12F2N2O6S2/c18-10-3-6-15(12(19)7-10)29(26,27)20-13-8-14(28-16(13)17(22)23)9-1-4-11(5-2-9)21(24)25/h1-7,14,20H,8H2,(H,22,23)
InChIKeyJSDZBAZQHDSRIP-UHFFFAOYSA-N
MW442.42 g/mol
LogP3.33
Rot. Bonds6

About 4-[(2,4-difluorophenyl)sulfonylamino]-2-(4-nitrophenyl)-2,3-dihydrothiophene-5-carboxylic acid

4-[(2,4-difluorophenyl)sulfonylamino]-2-(4-nitrophenyl)-2,3-dihydrothiophene-5-carboxylic acid (PubChem CID 70870060) has the molecular formula C17H12F2N2O6S2 and a molecular weight of 442.42 g/mol. Its IUPAC name is 4-[(2,4-difluorophenyl)sulfonylamino]-2-(4-nitrophenyl)-2,3-dihydrothiophene-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2,4-difluorophenyl)sulfonylamino]-2-(4-nitrophenyl)-2,3-dihydrothiophene-5-carboxylic acid
PubChem CID70870060
Molecular FormulaC17H12F2N2O6S2
Molecular Weight442.42 g/mol
Exact Mass442.01
IUPAC Name4-[(2,4-difluorophenyl)sulfonylamino]-2-(4-nitrophenyl)-2,3-dihydrothiophene-5-carboxylic acid
SMILESO=C(O)C1=C(NS(=O)(=O)c2ccc(F)cc2F)CC(c2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C17H12F2N2O6S2/c18-10-3-6-15(12(19)7-10)29(26,27)20-13-8-14(28-16(13)17(22)23)9-1-4-11(5-2-9)21(24)25/h1-7,14,20H,8H2,(H,22,23)
InChIKeyJSDZBAZQHDSRIP-UHFFFAOYSA-N
XLogP3.33
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluorophenyl)sulfonylamino]-2-(4-nitrophenyl)-2,3-dihydrothiophene-5-carboxylic acid?
The IUPAC name of 4-[(2,4-difluorophenyl)sulfonylamino]-2-(4-nitrophenyl)-2,3-dihydrothiophene-5-carboxylic acid (CID 70870060) is 4-[(2,4-difluorophenyl)sulfonylamino]-2-(4-nitrophenyl)-2,3-dihydrothiophene-5-carboxylic acid.
What is the SMILES notation for 4-[(2,4-difluorophenyl)sulfonylamino]-2-(4-nitrophenyl)-2,3-dihydrothiophene-5-carboxylic acid?
The canonical SMILES for 4-[(2,4-difluorophenyl)sulfonylamino]-2-(4-nitrophenyl)-2,3-dihydrothiophene-5-carboxylic acid is O=C(O)C1=C(NS(=O)(=O)c2ccc(F)cc2F)CC(c2ccc([N+](=O)[O-])cc2)S1.
What is the InChIKey of 4-[(2,4-difluorophenyl)sulfonylamino]-2-(4-nitrophenyl)-2,3-dihydrothiophene-5-carboxylic acid?
The InChIKey is JSDZBAZQHDSRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O6S2/c18-10-3-6-15(12(19)7-10)29(26,27)20-13-8-14(28-16(13)17(22)23)9-1-4-11(5-2-9)21(24)25/h1-7,14,20H,8H2,(H,22,23).
What are the key properties of 4-[(2,4-difluorophenyl)sulfonylamino]-2-(4-nitrophenyl)-2,3-dihydrothiophene-5-carboxylic acid?
4-[(2,4-difluorophenyl)sulfonylamino]-2-(4-nitrophenyl)-2,3-dihydrothiophene-5-carboxylic acid has a molecular weight of 442.42 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluorophenyl)sulfonylamino]-2-(4-nitrophenyl)-2,3-dihydrothiophene-5-carboxylic acid is sourced from PubChem (CID 70870060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).