N-[(2R)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzenesulfonamide

C9H12FN3O4S — CID 98542426

IUPACN-[(2R)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzenesulfonamide
SMILESC[C@H](CN)NS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12FN3O4S/c1-6(5-11)12-18(16,17)9-3-2-7(10)4-8(9)13(14)15/h2-4,6,12H,5,11H2,1H3/t6-/m1/s1
InChIKeyFGYUNUQOCSCDTJ-ZCFIWIBFSA-N
MW277.28 g/mol
LogP0.36
Rot. Bonds5

About N-[(2R)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzenesulfonamide

N-[(2R)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzenesulfonamide (PubChem CID 98542426) has the molecular formula C9H12FN3O4S and a molecular weight of 277.28 g/mol. Its IUPAC name is N-[(2R)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzenesulfonamide
PubChem CID98542426
Molecular FormulaC9H12FN3O4S
Molecular Weight277.28 g/mol
Exact Mass277.05
IUPAC NameN-[(2R)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzenesulfonamide
SMILESC[C@H](CN)NS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12FN3O4S/c1-6(5-11)12-18(16,17)9-3-2-7(10)4-8(9)13(14)15/h2-4,6,12H,5,11H2,1H3/t6-/m1/s1
InChIKeyFGYUNUQOCSCDTJ-ZCFIWIBFSA-N
XLogP0.36
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.36
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

4-fluoro-N-(1-hydroxypropan-2-yl)-2-nitrobenzenesulfonamide
CID 43502280
N-(1-amino-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzenesulfonamide
CID 65192922
N-[(2R)-1-aminopropan-2-yl]-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 104873357
N-(1-cyanoethyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 61124834
(2S)-2-[(4-fluoro-2-nitrophenyl)sulfonylamino]propanoic acid
CID 29285627
N-[(2R)-1-aminopropan-2-yl]-2,5-difluorobenzenesulfonamide
CID 104873280
N-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 104873342
N-[(2S)-1-aminopropan-2-yl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide
CID 120713189
2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733393
4-fluoro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106282289
4-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-2-nitrobenzenesulfonamide
CID 106184824
4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene
CID 45156878

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(2R)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzenesulfonamide (CID 98542426) is N-[(2R)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2R)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2R)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzenesulfonamide is C[C@H](CN)NS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2R)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzenesulfonamide?
The InChIKey is FGYUNUQOCSCDTJ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H12FN3O4S/c1-6(5-11)12-18(16,17)9-3-2-7(10)4-8(9)13(14)15/h2-4,6,12H,5,11H2,1H3/t6-/m1/s1.
What are the key properties of N-[(2R)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzenesulfonamide?
N-[(2R)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzenesulfonamide has a molecular weight of 277.28 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzenesulfonamide is sourced from PubChem (CID 98542426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).