N-(4-fluoro-3-nitrophenyl)benzenesulfonamide;N-(4-fluoro-3-nitrophenyl)-N-methylbenzenesulfonamide

C25H20F2N4O8S2 — CID 159690718

IUPACN-(4-fluoro-3-nitrophenyl)benzenesulfonamide;N-(4-fluoro-3-nitrophenyl)-N-methylbenzenesulfonamide
SMILESCN(c1ccc(F)c([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1.O=[N+]([O-])c1cc(NS(=O)(=O)c2ccccc2)ccc1F
InChIInChI=1S/C13H11FN2O4S.C12H9FN2O4S/c1-15(21(19,20)11-5-3-2-4-6-11)10-7-8-12(14)13(9-10)16(17)18;13-11-7-6-9(8-12(11)15(16)17)14-20(18,19)10-4-2-1-3-5-10/h2-9H,1H3;1-8,14H
InChIKeyMWJKRGURRXSEJO-UHFFFAOYSA-N
MW606.59 g/mol
LogP5.09
Rot. Bonds8

About N-(4-fluoro-3-nitrophenyl)benzenesulfonamide;N-(4-fluoro-3-nitrophenyl)-N-methylbenzenesulfonamide

N-(4-fluoro-3-nitrophenyl)benzenesulfonamide;N-(4-fluoro-3-nitrophenyl)-N-methylbenzenesulfonamide (PubChem CID 159690718) has the molecular formula C25H20F2N4O8S2 and a molecular weight of 606.59 g/mol. Its IUPAC name is N-(4-fluoro-3-nitrophenyl)benzenesulfonamide;N-(4-fluoro-3-nitrophenyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-fluoro-3-nitrophenyl)benzenesulfonamide;N-(4-fluoro-3-nitrophenyl)-N-methylbenzenesulfonamide
PubChem CID159690718
Molecular FormulaC25H20F2N4O8S2
Molecular Weight606.59 g/mol
Exact Mass606.07
IUPAC NameN-(4-fluoro-3-nitrophenyl)benzenesulfonamide;N-(4-fluoro-3-nitrophenyl)-N-methylbenzenesulfonamide
SMILESCN(c1ccc(F)c([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1.O=[N+]([O-])c1cc(NS(=O)(=O)c2ccccc2)ccc1F
InChIInChI=1S/C13H11FN2O4S.C12H9FN2O4S/c1-15(21(19,20)11-5-3-2-4-6-11)10-7-8-12(14)13(9-10)16(17)18;13-11-7-6-9(8-12(11)15(16)17)14-20(18,19)10-4-2-1-3-5-10/h2-9H,1H3;1-8,14H
InChIKeyMWJKRGURRXSEJO-UHFFFAOYSA-N
XLogP5.09
TPSA169.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.59
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-fluoro-3-nitrophenyl)benzenesulfonamide
CID 4599069
N-(4-fluoro-3-nitrophenyl)-N-methylthiophene-2-sulfonamide;N-(4-fluoro-3-nitrophenyl)thiophene-2-sulfonamide
CID 157226831
N-(4-fluoro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 7939121
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598983
3-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]propanoic acid
CID 7516484
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577813
N-[4-[(4-fluoro-3-nitrophenyl)sulfonylamino]phenyl]acetamide
CID 100820756
N-(4-fluoro-3-nitrophenyl)thiophene-2-sulfonamide
CID 8501150
3-[(4-fluoro-3-nitrophenyl)sulfonylamino]benzoic acid
CID 45407612
4-fluoro-N-methyl-3-nitroaniline
CID 63089505
N-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 4876032
4-[benzenesulfonyl(methyl)amino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
CID 43879853

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-nitrophenyl)benzenesulfonamide;N-(4-fluoro-3-nitrophenyl)-N-methylbenzenesulfonamide?
The IUPAC name of N-(4-fluoro-3-nitrophenyl)benzenesulfonamide;N-(4-fluoro-3-nitrophenyl)-N-methylbenzenesulfonamide (CID 159690718) is N-(4-fluoro-3-nitrophenyl)benzenesulfonamide;N-(4-fluoro-3-nitrophenyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-fluoro-3-nitrophenyl)benzenesulfonamide;N-(4-fluoro-3-nitrophenyl)-N-methylbenzenesulfonamide?
The canonical SMILES for N-(4-fluoro-3-nitrophenyl)benzenesulfonamide;N-(4-fluoro-3-nitrophenyl)-N-methylbenzenesulfonamide is CN(c1ccc(F)c([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1.O=[N+]([O-])c1cc(NS(=O)(=O)c2ccccc2)ccc1F.
What is the InChIKey of N-(4-fluoro-3-nitrophenyl)benzenesulfonamide;N-(4-fluoro-3-nitrophenyl)-N-methylbenzenesulfonamide?
The InChIKey is MWJKRGURRXSEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4S.C12H9FN2O4S/c1-15(21(19,20)11-5-3-2-4-6-11)10-7-8-12(14)13(9-10)16(17)18;13-11-7-6-9(8-12(11)15(16)17)14-20(18,19)10-4-2-1-3-5-10/h2-9H,1H3;1-8,14H.
What are the key properties of N-(4-fluoro-3-nitrophenyl)benzenesulfonamide;N-(4-fluoro-3-nitrophenyl)-N-methylbenzenesulfonamide?
N-(4-fluoro-3-nitrophenyl)benzenesulfonamide;N-(4-fluoro-3-nitrophenyl)-N-methylbenzenesulfonamide has a molecular weight of 606.59 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-nitrophenyl)benzenesulfonamide;N-(4-fluoro-3-nitrophenyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 159690718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).