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

C14H13FN2O4S — CID 110779741

IUPACN-[(4-fluoro-3-methylphenyl)methyl]-3-nitrobenzenesulfonamide
SMILESCc1cc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1F
InChIInChI=1S/C14H13FN2O4S/c1-10-7-11(5-6-14(10)15)9-16-22(20,21)13-4-2-3-12(8-13)17(18)19/h2-8,16H,9H2,1H3
InChIKeyPWVICXLPTZKGSI-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.52
Rot. Bonds5

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

N-[(4-fluoro-3-methylphenyl)methyl]-3-nitrobenzenesulfonamide (PubChem CID 110779741) has the molecular formula C14H13FN2O4S and a molecular weight of 324.33 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-fluoro-3-methylphenyl)methyl]-3-nitrobenzenesulfonamide
PubChem CID110779741
Molecular FormulaC14H13FN2O4S
Molecular Weight324.33 g/mol
Exact Mass324.06
IUPAC NameN-[(4-fluoro-3-methylphenyl)methyl]-3-nitrobenzenesulfonamide
SMILESCc1cc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1F
InChIInChI=1S/C14H13FN2O4S/c1-10-7-11(5-6-14(10)15)9-16-22(20,21)13-4-2-3-12(8-13)17(18)19/h2-8,16H,9H2,1H3
InChIKeyPWVICXLPTZKGSI-UHFFFAOYSA-N
XLogP2.52
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
CID 110780059
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 18131225
N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-nitrobenzenesulfonamide
CID 119121981
N-[(3-aminophenyl)methyl]-3-nitrobenzenesulfonamide
CID 43593516
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111854223
3-chloro-4-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 24581072
N-[(6-methylpyridazin-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 110738037
N-[(4-fluoro-3-methylphenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60704987
N-[(3-fluorophenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 46406821
N-[(2-methoxy-5-methylphenyl)methyl]-3-nitrobenzenesulfonamide
CID 110779880
4-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 33040103
N-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-nitrobenzenesulfonamide
CID 110730468

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-3-nitrobenzenesulfonamide (CID 110779741) is N-[(4-fluoro-3-methylphenyl)methyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)methyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(4-fluoro-3-methylphenyl)methyl]-3-nitrobenzenesulfonamide is Cc1cc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1F.
What is the InChIKey of N-[(4-fluoro-3-methylphenyl)methyl]-3-nitrobenzenesulfonamide?
The InChIKey is PWVICXLPTZKGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4S/c1-10-7-11(5-6-14(10)15)9-16-22(20,21)13-4-2-3-12(8-13)17(18)19/h2-8,16H,9H2,1H3.
What are the key properties of N-[(4-fluoro-3-methylphenyl)methyl]-3-nitrobenzenesulfonamide?
N-[(4-fluoro-3-methylphenyl)methyl]-3-nitrobenzenesulfonamide has a molecular weight of 324.33 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methylphenyl)methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 110779741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).