1-fluoro-N-(4-hydroxy-3-nitrophenyl)sulfonyl-4-phenylcyclohexa-2,4-diene-1-carboxamide

C19H15FN2O6S — CID 152771426

IUPAC1-fluoro-N-(4-hydroxy-3-nitrophenyl)sulfonyl-4-phenylcyclohexa-2,4-diene-1-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1)C1(F)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C19H15FN2O6S/c20-19(10-8-14(9-11-19)13-4-2-1-3-5-13)18(24)21-29(27,28)15-6-7-17(23)16(12-15)22(25)26/h1-10,12,23H,11H2,(H,21,24)
InChIKeyLDYMDLPPAVONEG-UHFFFAOYSA-N
MW418.40 g/mol
LogP2.86
Rot. Bonds5

About 1-fluoro-N-(4-hydroxy-3-nitrophenyl)sulfonyl-4-phenylcyclohexa-2,4-diene-1-carboxamide

1-fluoro-N-(4-hydroxy-3-nitrophenyl)sulfonyl-4-phenylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 152771426) has the molecular formula C19H15FN2O6S and a molecular weight of 418.40 g/mol. Its IUPAC name is 1-fluoro-N-(4-hydroxy-3-nitrophenyl)sulfonyl-4-phenylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name1-fluoro-N-(4-hydroxy-3-nitrophenyl)sulfonyl-4-phenylcyclohexa-2,4-diene-1-carboxamide
PubChem CID152771426
Molecular FormulaC19H15FN2O6S
Molecular Weight418.40 g/mol
Exact Mass418.06
IUPAC Name1-fluoro-N-(4-hydroxy-3-nitrophenyl)sulfonyl-4-phenylcyclohexa-2,4-diene-1-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1)C1(F)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C19H15FN2O6S/c20-19(10-8-14(9-11-19)13-4-2-1-3-5-13)18(24)21-29(27,28)15-6-7-17(23)16(12-15)22(25)26/h1-10,12,23H,11H2,(H,21,24)
InChIKeyLDYMDLPPAVONEG-UHFFFAOYSA-N
XLogP2.86
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 52.86
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

N-(2-hydroxyphenyl)-3-nitrobenzenesulfonamide
CID 2835148
4-hydroxy-3-nitro-N-(3-sulfamoylphenyl)benzenesulfonamide
CID 2833650
4-(4-fluorophenyl)-N-(4-hydroxy-3-nitrophenyl)sulfonylbenzamide
CID 152771425
N-(2,6-difluorophenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 17510355
4-fluoro-N-(2-hydroxyphenyl)-3-nitrobenzenesulfonamide
CID 28513917
4-hydroxy-3-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 29457152
N-(2,5-difluorophenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 29457183
N-(5-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 29457191
N-(3-fluoro-4-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 29457201
N-(4-fluorophenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 31578775
N-(3-fluorophenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 31578792
N-(2-fluorophenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 31578847

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N-(4-hydroxy-3-nitrophenyl)sulfonyl-4-phenylcyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 1-fluoro-N-(4-hydroxy-3-nitrophenyl)sulfonyl-4-phenylcyclohexa-2,4-diene-1-carboxamide (CID 152771426) is 1-fluoro-N-(4-hydroxy-3-nitrophenyl)sulfonyl-4-phenylcyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 1-fluoro-N-(4-hydroxy-3-nitrophenyl)sulfonyl-4-phenylcyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 1-fluoro-N-(4-hydroxy-3-nitrophenyl)sulfonyl-4-phenylcyclohexa-2,4-diene-1-carboxamide is O=C(NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1)C1(F)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 1-fluoro-N-(4-hydroxy-3-nitrophenyl)sulfonyl-4-phenylcyclohexa-2,4-diene-1-carboxamide?
The InChIKey is LDYMDLPPAVONEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O6S/c20-19(10-8-14(9-11-19)13-4-2-1-3-5-13)18(24)21-29(27,28)15-6-7-17(23)16(12-15)22(25)26/h1-10,12,23H,11H2,(H,21,24).
What are the key properties of 1-fluoro-N-(4-hydroxy-3-nitrophenyl)sulfonyl-4-phenylcyclohexa-2,4-diene-1-carboxamide?
1-fluoro-N-(4-hydroxy-3-nitrophenyl)sulfonyl-4-phenylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 418.40 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-N-(4-hydroxy-3-nitrophenyl)sulfonyl-4-phenylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 152771426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).