2-[2,6-difluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid

C16H14F2N2O6S2 — CID 67587066

IUPAC2-[2,6-difluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1c(F)cc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1F
InChIInChI=1S/C16H14F2N2O6S2/c17-13-7-10(8-14(18)16(13)27-9-15(21)22)5-6-19-28(25,26)12-3-1-11(2-4-12)20(23)24/h1-4,7-8,19H,5-6,9H2,(H,21,22)
InChIKeyGOUOZOBNMXWFJG-UHFFFAOYSA-N
MW432.43 g/mol
LogP2.57
Rot. Bonds9

About 2-[2,6-difluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid

2-[2,6-difluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid (PubChem CID 67587066) has the molecular formula C16H14F2N2O6S2 and a molecular weight of 432.43 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2,6-difluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid
PubChem CID67587066
Molecular FormulaC16H14F2N2O6S2
Molecular Weight432.43 g/mol
Exact Mass432.03
IUPAC Name2-[2,6-difluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1c(F)cc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1F
InChIInChI=1S/C16H14F2N2O6S2/c17-13-7-10(8-14(18)16(13)27-9-15(21)22)5-6-19-28(25,26)12-3-1-11(2-4-12)20(23)24/h1-4,7-8,19H,5-6,9H2,(H,21,22)
InChIKeyGOUOZOBNMXWFJG-UHFFFAOYSA-N
XLogP2.57
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 52.57
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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Related Compounds

2-(4-nitrophenyl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2518673
N-[2-[4-(4-aminophenyl)sulfonylphenyl]ethyl]-4-nitrobenzenesulfonamide
CID 172455679
4-amino-N-[[4-(4-nitrophenyl)sulfonylphenyl]methyl]benzenesulfonamide
CID 172467802
2-[4-[2-[(4-Nitrophenyl)sulfonylamino]ethylsulfanyl]phenyl]acetic acid
CID 10408435
2-[(2-Nitro-4-{[3-(trifluoromethyl)phenyl]sulfamoyl}phenyl)sulfanyl]acetic acid
CID 3688950
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-nitrophenyl)sulfanylpropan-2-yl]benzenesulfonamide
CID 25168357
2-[2-Fluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid
CID 67586370
4-[(2,4-Difluorophenyl)sulfonylamino]-2-(4-nitrophenyl)-2,3-dihydrothiophene-5-carboxylic acid
CID 70870060
4-methyl-N-[(2S)-1-(4-nitrophenyl)sulfanyl-3-phenylpropan-2-yl]benzenesulfonamide
CID 16112450
N-nosyl-S-benzyl-l-cysteine
CID 16664003
4-methyl-N-[(1R,2R)-2-(4-nitrophenyl)sulfanylcyclohexyl]benzenesulfonamide
CID 122370789
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-nitrobenzenesulfonamide
CID 8801547

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[2,6-difluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid (CID 67587066) is 2-[2,6-difluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2,6-difluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[2,6-difluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid is O=C(O)CSc1c(F)cc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1F.
What is the InChIKey of 2-[2,6-difluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid?
The InChIKey is GOUOZOBNMXWFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O6S2/c17-13-7-10(8-14(18)16(13)27-9-15(21)22)5-6-19-28(25,26)12-3-1-11(2-4-12)20(23)24/h1-4,7-8,19H,5-6,9H2,(H,21,22).
What are the key properties of 2-[2,6-difluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid?
2-[2,6-difluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid has a molecular weight of 432.43 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 67587066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).