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

C12H18FN3O4S — CID 115993179

IUPACN-(1-amino-2,3-dimethylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide
SMILESCC(C)C(C)(CN)NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H18FN3O4S/c1-8(2)12(3,7-14)15-21(19,20)10-6-4-5-9(13)11(10)16(17)18/h4-6,8,15H,7,14H2,1-3H3
InChIKeyCRKDBEUQZXPUIQ-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.39
Rot. Bonds6

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

N-(1-amino-2,3-dimethylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide (PubChem CID 115993179) 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)-3-fluoro-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-amino-2,3-dimethylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide
PubChem CID115993179
Molecular FormulaC12H18FN3O4S
Molecular Weight319.36 g/mol
Exact Mass319.10
IUPAC NameN-(1-amino-2,3-dimethylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide
SMILESCC(C)C(C)(CN)NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H18FN3O4S/c1-8(2)12(3,7-14)15-21(19,20)10-6-4-5-9(13)11(10)16(17)18/h4-6,8,15H,7,14H2,1-3H3
InChIKeyCRKDBEUQZXPUIQ-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)-2-fluorobenzenesulfonamide
CID 115310559
N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-2-nitrobenzenesulfonamide
CID 115752420
N-(1-amino-2,3-dimethylbutan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide
CID 115310593
N-(1-amino-3-methylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide
CID 115993170
N-(1-amino-2,3-dimethylbutan-2-yl)-2,3,4-trifluorobenzenesulfonamide
CID 115310595
3-fluoro-N-[(2R)-2-hydroxypropyl]-2-nitrobenzenesulfonamide
CID 113345507
3-fluoro-N-(2-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 112702783
3-fluoro-N-(1-methylsulfonylpropan-2-yl)-2-nitrobenzenesulfonamide
CID 115770384
3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide
CID 112674559
N-(1-amino-2,3-dimethylbutan-2-yl)-2-bromobenzenesulfonamide
CID 113284014
N-(1-amino-2,3-dimethylbutan-2-yl)-2-cyanobenzenesulfonamide
CID 115310566
N-(1-amino-2,3-dimethylbutan-2-yl)-3-fluorobenzenesulfonamide
CID 115310585

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,3-dimethylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide?
The IUPAC name of N-(1-amino-2,3-dimethylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide (CID 115993179) is N-(1-amino-2,3-dimethylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-amino-2,3-dimethylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-amino-2,3-dimethylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide is CC(C)C(C)(CN)NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of N-(1-amino-2,3-dimethylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide?
The InChIKey is CRKDBEUQZXPUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O4S/c1-8(2)12(3,7-14)15-21(19,20)10-6-4-5-9(13)11(10)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)-3-fluoro-2-nitrobenzenesulfonamide?
N-(1-amino-2,3-dimethylbutan-2-yl)-3-fluoro-2-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)-3-fluoro-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115993179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).