N-(1-amino-3-methylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide

C11H16FN3O4S — CID 115993170

IUPACN-(1-amino-3-methylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide
SMILESCC(C)C(CN)NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H16FN3O4S/c1-7(2)9(6-13)14-20(18,19)10-5-3-4-8(12)11(10)15(16)17/h3-5,7,9,14H,6,13H2,1-2H3
InChIKeyBMGZBPUXMIRUIY-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.00
Rot. Bonds6

About N-(1-amino-3-methylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide

N-(1-amino-3-methylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide (PubChem CID 115993170) has the molecular formula C11H16FN3O4S and a molecular weight of 305.33 g/mol. Its IUPAC name is N-(1-amino-3-methylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-amino-3-methylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide
PubChem CID115993170
Molecular FormulaC11H16FN3O4S
Molecular Weight305.33 g/mol
Exact Mass305.08
IUPAC NameN-(1-amino-3-methylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide
SMILESCC(C)C(CN)NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H16FN3O4S/c1-7(2)9(6-13)14-20(18,19)10-5-3-4-8(12)11(10)15(16)17/h3-5,7,9,14H,6,13H2,1-2H3
InChIKeyBMGZBPUXMIRUIY-UHFFFAOYSA-N
XLogP1.00
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.00
H-Bond Donors ≤ 52
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

3-fluoro-N-(1-methylsulfonylpropan-2-yl)-2-nitrobenzenesulfonamide
CID 115770384
N-(1-amino-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzenesulfonamide
CID 65192922
N-(1-amino-2,3-dimethylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide
CID 115993179
3-fluoro-N-[(2R)-2-hydroxypropyl]-2-nitrobenzenesulfonamide
CID 113345507
3-fluoro-N-(2-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 112702783
N-(1-cyanopropyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112705154
3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide
CID 112674559
N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-2-nitrobenzenesulfonamide
CID 115752420
3-fluoro-N-hex-5-yn-3-yl-2-nitrobenzenesulfonamide
CID 115650580
3-fluoro-2-nitro-N-(1-thiophen-3-ylethyl)benzenesulfonamide
CID 115992211
3-fluoro-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide
CID 115763672
3-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitrobenzenesulfonamide
CID 115992208

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide?
The IUPAC name of N-(1-amino-3-methylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide (CID 115993170) is N-(1-amino-3-methylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-amino-3-methylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-amino-3-methylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide is CC(C)C(CN)NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of N-(1-amino-3-methylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide?
The InChIKey is BMGZBPUXMIRUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O4S/c1-7(2)9(6-13)14-20(18,19)10-5-3-4-8(12)11(10)15(16)17/h3-5,7,9,14H,6,13H2,1-2H3.
What are the key properties of N-(1-amino-3-methylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide?
N-(1-amino-3-methylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide has a molecular weight of 305.33 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115993170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).