4-tert-butyl-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide

C16H17FN2O4S — CID 22774500

IUPAC4-tert-butyl-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1
InChIInChI=1S/C16H17FN2O4S/c1-16(2,3)11-4-7-13(8-5-11)24(22,23)18-15-10-12(19(20)21)6-9-14(15)17/h4-10,18H,1-3H3
InChIKeyHONUONXUHVLQTL-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.83
Rot. Bonds4

About 4-tert-butyl-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide

4-tert-butyl-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide (PubChem CID 22774500) has the molecular formula C16H17FN2O4S and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-tert-butyl-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide
PubChem CID22774500
Molecular FormulaC16H17FN2O4S
Molecular Weight352.39 g/mol
Exact Mass352.09
IUPAC Name4-tert-butyl-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1
InChIInChI=1S/C16H17FN2O4S/c1-16(2,3)11-4-7-13(8-5-11)24(22,23)18-15-10-12(19(20)21)6-9-14(15)17/h4-10,18H,1-3H3
InChIKeyHONUONXUHVLQTL-UHFFFAOYSA-N
XLogP3.83
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.83
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-(2-fluoro-5-nitrophenyl)-2,4-dimethylbenzenesulfonamide
CID 22774503
[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]-methyl-oxoazanium
CID 159028628
4-fluoro-3-methyl-N-(2-methyl-5-nitrophenyl)benzenesulfonamide
CID 98674097
N-(2-amino-5-nitrophenyl)-4-chlorobenzenesulfonamide
CID 4313081
4-chloro-N-(2-chloro-4-nitrophenyl)benzenesulfonamide
CID 2796797
N-(2-fluoro-5-nitrophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43396054
N-(2-chloro-4-nitrophenyl)-4-fluorobenzenesulfonamide
CID 60631764
N-(5-fluoro-2-methylphenyl)-4-nitrobenzenesulfonamide
CID 7514342
N-(2-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7107842
4-tert-butyl-N-(4-chloro-2-methylphenyl)benzenesulfonamide
CID 3644153
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
N-[4-fluoro-3-[(2-methyl-5-nitrophenyl)sulfonylamino]phenyl]acetamide
CID 55560089

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide (CID 22774500) is 4-tert-butyl-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1.
What is the InChIKey of 4-tert-butyl-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide?
The InChIKey is HONUONXUHVLQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4S/c1-16(2,3)11-4-7-13(8-5-11)24(22,23)18-15-10-12(19(20)21)6-9-14(15)17/h4-10,18H,1-3H3.
What are the key properties of 4-tert-butyl-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide?
4-tert-butyl-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide has a molecular weight of 352.39 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 22774500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).