(4-acetamidonaphthalen-1-yl) 4-fluoro-3-nitrobenzenesulfonate

C18H13FN2O6S — CID 100820691

IUPAC(4-acetamidonaphthalen-1-yl) 4-fluoro-3-nitrobenzenesulfonate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)c2ccccc12
InChIInChI=1S/C18H13FN2O6S/c1-11(22)20-16-8-9-18(14-5-3-2-4-13(14)16)27-28(25,26)12-6-7-15(19)17(10-12)21(23)24/h2-10H,1H3,(H,20,22)
InChIKeyMPZGGPLJQWJVFN-UHFFFAOYSA-N
MW404.38 g/mol
LogP3.61
Rot. Bonds5

About (4-acetamidonaphthalen-1-yl) 4-fluoro-3-nitrobenzenesulfonate

(4-acetamidonaphthalen-1-yl) 4-fluoro-3-nitrobenzenesulfonate (PubChem CID 100820691) has the molecular formula C18H13FN2O6S and a molecular weight of 404.38 g/mol. Its IUPAC name is (4-acetamidonaphthalen-1-yl) 4-fluoro-3-nitrobenzenesulfonate.

Molecular Properties

Compound Name(4-acetamidonaphthalen-1-yl) 4-fluoro-3-nitrobenzenesulfonate
PubChem CID100820691
Molecular FormulaC18H13FN2O6S
Molecular Weight404.38 g/mol
Exact Mass404.05
IUPAC Name(4-acetamidonaphthalen-1-yl) 4-fluoro-3-nitrobenzenesulfonate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)c2ccccc12
InChIInChI=1S/C18H13FN2O6S/c1-11(22)20-16-8-9-18(14-5-3-2-4-13(14)16)27-28(25,26)12-6-7-15(19)17(10-12)21(23)24/h2-10H,1H3,(H,20,22)
InChIKeyMPZGGPLJQWJVFN-UHFFFAOYSA-N
XLogP3.61
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

naphthalen-1-yl 4-fluoro-3-nitrobenzenesulfonate
CID 100820707
(2-acetamidophenyl) 3,4-difluorobenzenesulfonate
CID 26947578
(2-acetamidophenyl) 4-fluoro-3-methylbenzenesulfonate
CID 39845763
(2-acetamidophenyl) 4-nitrobenzenesulfonate
CID 26947571
N-[4-[(4-fluoro-3-nitrophenyl)sulfonylamino]phenyl]acetamide
CID 100820756
N-(2,4-dimethoxyphenyl)-2-[(4-fluoro-3-nitrophenyl)sulfonylamino]benzamide
CID 71346608
4-bromo-1-fluoro-2-nitrobenzene;N-(5-bromo-2-fluorophenyl)acetamide
CID 159218449
(4-nitronaphthalen-1-yl) hydrogen sulfate
CID 19080010
(4-acetamidonaphthalen-1-yl) 1,2-dihydroacenaphthylene-5-sulfonate
CID 100820570
(2-acetamidophenyl) 3,4-dimethylbenzenesulfonate
CID 26947585
(5-fluoro-2-nitrophenyl) 4-acetylbenzenesulfonate
CID 26949045
N-[4-(2-fluorophenoxy)-5-(methanesulfonamido)-2-nitrophenyl]acetamide
CID 139622066

Frequently Asked Questions

What is the IUPAC name of (4-acetamidonaphthalen-1-yl) 4-fluoro-3-nitrobenzenesulfonate?
The IUPAC name of (4-acetamidonaphthalen-1-yl) 4-fluoro-3-nitrobenzenesulfonate (CID 100820691) is (4-acetamidonaphthalen-1-yl) 4-fluoro-3-nitrobenzenesulfonate.
What is the SMILES notation for (4-acetamidonaphthalen-1-yl) 4-fluoro-3-nitrobenzenesulfonate?
The canonical SMILES for (4-acetamidonaphthalen-1-yl) 4-fluoro-3-nitrobenzenesulfonate is CC(=O)Nc1ccc(OS(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)c2ccccc12.
What is the InChIKey of (4-acetamidonaphthalen-1-yl) 4-fluoro-3-nitrobenzenesulfonate?
The InChIKey is MPZGGPLJQWJVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O6S/c1-11(22)20-16-8-9-18(14-5-3-2-4-13(14)16)27-28(25,26)12-6-7-15(19)17(10-12)21(23)24/h2-10H,1H3,(H,20,22).
What are the key properties of (4-acetamidonaphthalen-1-yl) 4-fluoro-3-nitrobenzenesulfonate?
(4-acetamidonaphthalen-1-yl) 4-fluoro-3-nitrobenzenesulfonate has a molecular weight of 404.38 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidonaphthalen-1-yl) 4-fluoro-3-nitrobenzenesulfonate is sourced from PubChem (CID 100820691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).