N-[(2-fluorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide

C14H13FN2O5S — CID 31068793

IUPACN-[(2-fluorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ccccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13FN2O5S/c1-22-11-6-7-14(13(8-11)17(18)19)23(20,21)16-9-10-4-2-3-5-12(10)15/h2-8,16H,9H2,1H3
InChIKeyPIMBATIXTYDKGI-UHFFFAOYSA-N
MW340.33 g/mol
LogP2.22
Rot. Bonds6

About N-[(2-fluorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide

N-[(2-fluorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide (PubChem CID 31068793) has the molecular formula C14H13FN2O5S and a molecular weight of 340.33 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
PubChem CID31068793
Molecular FormulaC14H13FN2O5S
Molecular Weight340.33 g/mol
Exact Mass340.05
IUPAC NameN-[(2-fluorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ccccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13FN2O5S/c1-22-11-6-7-14(13(8-11)17(18)19)23(20,21)16-9-10-4-2-3-5-12(10)15/h2-8,16H,9H2,1H3
InChIKeyPIMBATIXTYDKGI-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'}

Analyze N-[(2-fluorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-fluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 2578365
N-(2,6-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148013
N-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 19872494
N-(2-aminoethyl)-4-methoxy-2-nitrobenzenesulfonamide;hydrochloride
CID 119960005
4-methoxy-2-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 31068808
N-[(2-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide
CID 163650882
N-[2-(2-fluorophenyl)ethyl]-4-methoxy-2-nitroaniline
CID 29053854
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 31110652
N-(2,2-difluoro-3-hydroxypropyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 104858875
N-[(2,5-difluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 3768703
N-(3,4-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148015
N-(2-ethyl-6-methylphenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18151538

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide (CID 31068793) is N-[(2-fluorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)NCc2ccccc2F)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide?
The InChIKey is PIMBATIXTYDKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O5S/c1-22-11-6-7-14(13(8-11)17(18)19)23(20,21)16-9-10-4-2-3-5-12(10)15/h2-8,16H,9H2,1H3.
What are the key properties of N-[(2-fluorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide?
N-[(2-fluorophenyl)methyl]-4-methoxy-2-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-[(2-fluorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide is sourced from PubChem (CID 31068793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).