N-(4-amino-3-nitrophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide

C13H9F4N3O4S — CID 47516585

IUPACN-(4-amino-3-nitrophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
SMILESNc1ccc(NS(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9F4N3O4S/c14-10-3-2-8(6-9(10)13(15,16)17)25(23,24)19-7-1-4-11(18)12(5-7)20(21)22/h1-6,19H,18H2
InChIKeyOUFPEJKHTYEQRW-UHFFFAOYSA-N
MW379.29 g/mol
LogP3.14
Rot. Bonds4

About N-(4-amino-3-nitrophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide

N-(4-amino-3-nitrophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 47516585) has the molecular formula C13H9F4N3O4S and a molecular weight of 379.29 g/mol. Its IUPAC name is N-(4-amino-3-nitrophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-amino-3-nitrophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
PubChem CID47516585
Molecular FormulaC13H9F4N3O4S
Molecular Weight379.29 g/mol
Exact Mass379.02
IUPAC NameN-(4-amino-3-nitrophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
SMILESNc1ccc(NS(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9F4N3O4S/c14-10-3-2-8(6-9(10)13(15,16)17)25(23,24)19-7-1-4-11(18)12(5-7)20(21)22/h1-6,19H,18H2
InChIKeyOUFPEJKHTYEQRW-UHFFFAOYSA-N
XLogP3.14
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 43348560
N-[4-amino-3-(trifluoromethyl)phenyl]-4-nitrobenzenesulfonamide
CID 162644046
N-(4-amino-3-nitrophenyl)-4-bromobenzenesulfonamide
CID 27993401
N-(4-amino-3-nitrophenyl)-4-methoxybenzenesulfonamide
CID 27993402
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 60596501
N-(4-fluoro-3-nitrophenyl)benzenesulfonamide
CID 4599069
N-(4-fluoro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 7939121
4-amino-3-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide
CID 43540317
3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 17415879
N-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 4876032
N-(3,5-dimethoxyphenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 51125858
4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-methylbenzamide
CID 47516564

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3-nitrophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(4-amino-3-nitrophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide (CID 47516585) is N-(4-amino-3-nitrophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(4-amino-3-nitrophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(4-amino-3-nitrophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide is Nc1ccc(NS(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-amino-3-nitrophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OUFPEJKHTYEQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4N3O4S/c14-10-3-2-8(6-9(10)13(15,16)17)25(23,24)19-7-1-4-11(18)12(5-7)20(21)22/h1-6,19H,18H2.
What are the key properties of N-(4-amino-3-nitrophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
N-(4-amino-3-nitrophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 379.29 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3-nitrophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 47516585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).