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

C14H13FN2O5S — CID 110780059

IUPACN-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C14H13FN2O5S/c1-22-14-6-5-10(7-13(14)15)9-16-23(20,21)12-4-2-3-11(8-12)17(18)19/h2-8,16H,9H2,1H3
InChIKeyIYWWCXRUIUGJEV-UHFFFAOYSA-N
MW340.33 g/mol
LogP2.22
Rot. Bonds6

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

N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide (PubChem CID 110780059) has the molecular formula C14H13FN2O5S and a molecular weight of 340.33 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
PubChem CID110780059
Molecular FormulaC14H13FN2O5S
Molecular Weight340.33 g/mol
Exact Mass340.05
IUPAC NameN-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C14H13FN2O5S/c1-22-14-6-5-10(7-13(14)15)9-16-23(20,21)12-4-2-3-11(8-12)17(18)19/h2-8,16H,9H2,1H3
InChIKeyIYWWCXRUIUGJEV-UHFFFAOYSA-N
XLogP2.22
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 52.22
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-[(4-fluoro-3-methylphenyl)methyl]-3-nitrobenzenesulfonamide
CID 110779741
N-[(2-methoxy-5-methylphenyl)methyl]-3-nitrobenzenesulfonamide
CID 110779880
4-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]benzenesulfonamide
CID 110780034
3-fluoro-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 37478597
2-methoxy-N-[(3-nitrophenyl)methyl]benzenesulfonamide
CID 86854873
N-[(4-aminophenyl)methyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 43604563
N-[(3-aminophenyl)methyl]-3-nitrobenzenesulfonamide
CID 43593516
3-chloro-4-methoxy-N-[(4-nitrophenyl)methyl]benzenesulfonamide
CID 87033023
N-[(3-fluoro-4-methoxyphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110780040
2-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]-4-nitrobenzenesulfonamide
CID 55915160
2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-nitroaniline
CID 81305794
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393380

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide (CID 110780059) is N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide is COc1ccc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide?
The InChIKey is IYWWCXRUIUGJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O5S/c1-22-14-6-5-10(7-13(14)15)9-16-23(20,21)12-4-2-3-11(8-12)17(18)19/h2-8,16H,9H2,1H3.
What are the key properties of N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide?
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide has a molecular weight of 340.33 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 110780059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).