N-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide

C13H10F2N2O4S — CID 4876032

IUPACN-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10F2N2O4S/c1-8-2-4-10(7-13(8)17(18)19)22(20,21)16-9-3-5-11(14)12(15)6-9/h2-7,16H,1H3
InChIKeyGYXBULYURWWADQ-UHFFFAOYSA-N
MW328.30 g/mol
LogP2.98
Rot. Bonds4

About N-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide

N-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 4876032) has the molecular formula C13H10F2N2O4S and a molecular weight of 328.30 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
PubChem CID4876032
Molecular FormulaC13H10F2N2O4S
Molecular Weight328.30 g/mol
Exact Mass328.03
IUPAC NameN-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10F2N2O4S/c1-8-2-4-10(7-13(8)17(18)19)22(20,21)16-9-3-5-11(14)12(15)6-9/h2-7,16H,1H3
InChIKeyGYXBULYURWWADQ-UHFFFAOYSA-N
XLogP2.98
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 52.98
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-(4-fluoro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 7939121
3,4-dimethyl-N-(4-methyl-3-nitrophenyl)benzenesulfonamide
CID 22775051
N-(3,4-difluorophenyl)-3,4-dimethylbenzenesulfonamide
CID 22773464
N-(3,4-difluorophenyl)-3,4-difluorobenzenesulfonamide
CID 7788321
4-methyl-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 7938995
N-(4-bromo-2-fluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 4824317
2-hydroxy-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid
CID 5035463
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2086829
N-[4-[(4-fluoro-3-nitrophenyl)sulfonylamino]phenyl]acetamide
CID 100820756
N-(3-acetylphenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 2929512
4-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 26978988
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide (CID 4876032) is N-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is GYXBULYURWWADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O4S/c1-8-2-4-10(7-13(8)17(18)19)22(20,21)16-9-3-5-11(14)12(15)6-9/h2-7,16H,1H3.
What are the key properties of N-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide?
N-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 328.30 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4876032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).