N-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide

C20H17FN2O5S — CID 46022695

IUPACN-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
SMILESCOc1cccc(CN(c2ccc(F)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H17FN2O5S/c1-28-19-6-2-4-15(12-19)14-22(17-10-8-16(21)9-11-17)29(26,27)20-7-3-5-18(13-20)23(24)25/h2-13H,14H2,1H3
InChIKeyPVTDOOGSZOXTJX-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.14
Rot. Bonds7

About N-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide

N-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide (PubChem CID 46022695) has the molecular formula C20H17FN2O5S and a molecular weight of 416.43 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
PubChem CID46022695
Molecular FormulaC20H17FN2O5S
Molecular Weight416.43 g/mol
Exact Mass416.08
IUPAC NameN-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
SMILESCOc1cccc(CN(c2ccc(F)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H17FN2O5S/c1-28-19-6-2-4-15(12-19)14-22(17-10-8-16(21)9-11-17)29(26,27)20-7-3-5-18(13-20)23(24)25/h2-13H,14H2,1H3
InChIKeyPVTDOOGSZOXTJX-UHFFFAOYSA-N
XLogP4.14
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.14
H-Bond Donors ≤ 50
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-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022697
N-(4-bromophenyl)-4-fluoro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 46022176
N-[(4-fluorophenyl)methyl]-3-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 42841956
N-[(3,4-dimethoxyphenyl)methyl]-N-(3-fluorophenyl)-3-nitrobenzenesulfonamide
CID 42841781
N-[(3-methoxyphenyl)methyl]-N-phenylbenzenesulfonamide
CID 57388637
3-fluoro-N-(3-fluoro-4-methylphenyl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 46023300
N-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide
CID 46022451
3-fluoro-N-(3-fluoro-4-methylphenyl)-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 46023299
N-(4-bromophenyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 46023287
N-(3-chlorophenyl)-N-[(3-fluorophenyl)methyl]-3-nitrobenzenesulfonamide
CID 46022380
N-(3-fluoro-4-methylphenyl)-N-[(3-fluorophenyl)methyl]-3-methoxybenzenesulfonamide
CID 46022930
N-(4-fluorophenyl)-3-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 42842072

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide (CID 46022695) is N-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide is COc1cccc(CN(c2ccc(F)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide?
The InChIKey is PVTDOOGSZOXTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O5S/c1-28-19-6-2-4-15(12-19)14-22(17-10-8-16(21)9-11-17)29(26,27)20-7-3-5-18(13-20)23(24)25/h2-13H,14H2,1H3.
What are the key properties of N-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide?
N-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide has a molecular weight of 416.43 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 46022695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).