N-(1-amino-2,3-dimethylbutan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide

C12H18FN3O4S — CID 115310593

IUPACN-(1-amino-2,3-dimethylbutan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide
SMILESCC(C)C(C)(CN)NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18FN3O4S/c1-8(2)12(3,7-14)15-21(19,20)9-4-5-10(13)11(6-9)16(17)18/h4-6,8,15H,7,14H2,1-3H3
InChIKeyQQDJTCUIASVTRH-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.39
Rot. Bonds6

About N-(1-amino-2,3-dimethylbutan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide

N-(1-amino-2,3-dimethylbutan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide (PubChem CID 115310593) has the molecular formula C12H18FN3O4S and a molecular weight of 319.36 g/mol. Its IUPAC name is N-(1-amino-2,3-dimethylbutan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-amino-2,3-dimethylbutan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide
PubChem CID115310593
Molecular FormulaC12H18FN3O4S
Molecular Weight319.36 g/mol
Exact Mass319.10
IUPAC NameN-(1-amino-2,3-dimethylbutan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide
SMILESCC(C)C(C)(CN)NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18FN3O4S/c1-8(2)12(3,7-14)15-21(19,20)9-4-5-10(13)11(6-9)16(17)18/h4-6,8,15H,7,14H2,1-3H3
InChIKeyQQDJTCUIASVTRH-UHFFFAOYSA-N
XLogP1.39
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.39
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

N-(1-amino-2,3-dimethylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide
CID 115993179
N-(1-amino-2,3-dimethylbutan-2-yl)-3-fluorobenzenesulfonamide
CID 115310585
N-(1-amino-2,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide
CID 115310726
4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide
CID 107866688
N-(1-amino-2,3-dimethylbutan-2-yl)-2,3,4-trifluorobenzenesulfonamide
CID 115310595
4-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)-3-nitrobenzenesulfonamide
CID 106169656
N-(1-chloropropan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide
CID 106442002
4-fluoro-N-(2-hydroxypropyl)-3-nitrobenzenesulfonamide
CID 43502399
N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide
CID 115310559
4-fluoro-N-(4-hydroxybutan-2-yl)-3-nitrobenzenesulfonamide
CID 83187988
4-fluoro-N-(3-hydroxybutyl)-3-nitrobenzenesulfonamide
CID 64911034
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034551

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,3-dimethylbutan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide?
The IUPAC name of N-(1-amino-2,3-dimethylbutan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide (CID 115310593) is N-(1-amino-2,3-dimethylbutan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-amino-2,3-dimethylbutan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-amino-2,3-dimethylbutan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide is CC(C)C(C)(CN)NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1-amino-2,3-dimethylbutan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide?
The InChIKey is QQDJTCUIASVTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O4S/c1-8(2)12(3,7-14)15-21(19,20)9-4-5-10(13)11(6-9)16(17)18/h4-6,8,15H,7,14H2,1-3H3.
What are the key properties of N-(1-amino-2,3-dimethylbutan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide?
N-(1-amino-2,3-dimethylbutan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide has a molecular weight of 319.36 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2,3-dimethylbutan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide is sourced from PubChem (CID 115310593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).