N-(4-fluoro-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]benzenesulfonamide

C20H17FN2O5S — CID 71196933

IUPACN-(4-fluoro-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]benzenesulfonamide
SMILESCOc1cc(F)ccc1NS(=O)(=O)c1cccc(Cc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H17FN2O5S/c1-28-20-13-16(21)7-10-19(20)22-29(26,27)18-4-2-3-15(12-18)11-14-5-8-17(9-6-14)23(24)25/h2-10,12-13,22H,11H2,1H3
InChIKeyXDDMUPZCDGRLBJ-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.13
Rot. Bonds7

About N-(4-fluoro-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]benzenesulfonamide

N-(4-fluoro-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]benzenesulfonamide (PubChem CID 71196933) has the molecular formula C20H17FN2O5S and a molecular weight of 416.43 g/mol. Its IUPAC name is N-(4-fluoro-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-fluoro-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]benzenesulfonamide
PubChem CID71196933
Molecular FormulaC20H17FN2O5S
Molecular Weight416.43 g/mol
Exact Mass416.08
IUPAC NameN-(4-fluoro-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]benzenesulfonamide
SMILESCOc1cc(F)ccc1NS(=O)(=O)c1cccc(Cc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H17FN2O5S/c1-28-20-13-16(21)7-10-19(20)22-29(26,27)18-4-2-3-15(12-18)11-14-5-8-17(9-6-14)23(24)25/h2-10,12-13,22H,11H2,1H3
InChIKeyXDDMUPZCDGRLBJ-UHFFFAOYSA-N
XLogP4.13
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2834884
4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline
CID 60961293
N-[2-methoxy-4-[[3-methoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-4-methylbenzenesulfonamide
CID 1101866
N-(4-fluoro-2-methylphenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 4815997
N-(2,4-difluorophenyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 47062701
N-(2-methoxy-4-nitrophenyl)-9,10-dioxoanthracene-2-sulfonamide
CID 3127937
N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 798871
N-(5-fluoro-2-methylphenyl)-4-nitrobenzenesulfonamide
CID 7514342
3-cyano-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 7938488
N-(2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]benzamide
CID 70867899
N-(2,5-dimethoxyphenyl)-3-nitrobenzenesulfonamide
CID 2885763

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]benzenesulfonamide?
The IUPAC name of N-(4-fluoro-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]benzenesulfonamide (CID 71196933) is N-(4-fluoro-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for N-(4-fluoro-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]benzenesulfonamide?
The canonical SMILES for N-(4-fluoro-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]benzenesulfonamide is COc1cc(F)ccc1NS(=O)(=O)c1cccc(Cc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-(4-fluoro-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]benzenesulfonamide?
The InChIKey is XDDMUPZCDGRLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O5S/c1-28-20-13-16(21)7-10-19(20)22-29(26,27)18-4-2-3-15(12-18)11-14-5-8-17(9-6-14)23(24)25/h2-10,12-13,22H,11H2,1H3.
What are the key properties of N-(4-fluoro-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]benzenesulfonamide?
N-(4-fluoro-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]benzenesulfonamide has a molecular weight of 416.43 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 71196933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).