N-(3,4-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide

C13H10F2N2O5S — CID 18148015

IUPACN-(3,4-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10F2N2O5S/c1-22-9-3-5-13(12(7-9)17(18)19)23(20,21)16-8-2-4-10(14)11(15)6-8/h2-7,16H,1H3
InChIKeyCBVXXKZPURTRPR-UHFFFAOYSA-N
MW344.30 g/mol
LogP2.68
Rot. Bonds5

About N-(3,4-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide

N-(3,4-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide (PubChem CID 18148015) has the molecular formula C13H10F2N2O5S and a molecular weight of 344.30 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
PubChem CID18148015
Molecular FormulaC13H10F2N2O5S
Molecular Weight344.30 g/mol
Exact Mass344.03
IUPAC NameN-(3,4-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10F2N2O5S/c1-22-9-3-5-13(12(7-9)17(18)19)23(20,21)16-8-2-4-10(14)11(15)6-8/h2-7,16H,1H3
InChIKeyCBVXXKZPURTRPR-UHFFFAOYSA-N
XLogP2.68
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 52.68
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-(3-fluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18147954
N-(3,4-dimethoxyphenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148017
N-(2,6-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148013
4-methoxy-2-nitro-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 18148007
N-(4-chloro-2-fluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148025
N-(3,4-difluorophenyl)-2,4-dimethoxybenzenesulfonamide
CID 22773465
N-(3-bromophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18147940
N-(2,4-dichlorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18147971
N-[3-(dimethylsulfamoyl)phenyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 18274871
4-methoxy-N-(2-methylsulfanylphenyl)-2-nitrobenzenesulfonamide
CID 18148049
N-(4-fluoro-3-methylphenyl)-2,4-dimethoxybenzenesulfonamide
CID 110776380
N-[(3,4-difluorophenyl)methyl]-4-methoxy-N-methyl-2-nitrobenzenesulfonamide
CID 55556018

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide (CID 18148015) is N-(3,4-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(3,4-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide?
The InChIKey is CBVXXKZPURTRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O5S/c1-22-9-3-5-13(12(7-9)17(18)19)23(20,21)16-8-2-4-10(14)11(15)6-8/h2-7,16H,1H3.
What are the key properties of N-(3,4-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide?
N-(3,4-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide has a molecular weight of 344.30 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide is sourced from PubChem (CID 18148015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).