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

C10H13FN2O5S — CID 103918620

IUPAC2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzenesulfonamide
SMILESCC[C@H](CO)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C10H13FN2O5S/c1-2-7(6-14)12-19(17,18)10-4-3-8(13(15)16)5-9(10)11/h3-5,7,12,14H,2,6H2,1H3/t7-/m1/s1
InChIKeyULKBJJDTXILUQZ-SSDOTTSWSA-N
MW292.29 g/mol
LogP0.78
Rot. Bonds6

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

2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzenesulfonamide (PubChem CID 103918620) has the molecular formula C10H13FN2O5S and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzenesulfonamide
PubChem CID103918620
Molecular FormulaC10H13FN2O5S
Molecular Weight292.29 g/mol
Exact Mass292.05
IUPAC Name2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzenesulfonamide
SMILESCC[C@H](CO)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C10H13FN2O5S/c1-2-7(6-14)12-19(17,18)10-4-3-8(13(15)16)5-9(10)11/h3-5,7,12,14H,2,6H2,1H3/t7-/m1/s1
InChIKeyULKBJJDTXILUQZ-SSDOTTSWSA-N
XLogP0.78
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.78
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-(1,3-dihydroxypropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide
CID 65314454
2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-5-nitrobenzenesulfonamide
CID 104982011
(2R)-2-[(2-fluoro-4-nitrophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 80751484
N-(1-hydroxybutan-2-yl)-4-(4-nitrophenyl)benzenesulfonamide
CID 110454194
2-hydrazinyl-4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 43325303
2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-nitrobenzenesulfonamide
CID 115362999
2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-5-methylsulfonylbenzenesulfonamide
CID 104868981
4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
2-fluoro-4-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide
CID 114132231
2-(ethylamino)-5-nitro-N-pentan-3-ylbenzenesulfonamide
CID 62149857
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104981948
5-amino-2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 107213678

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzenesulfonamide?
The IUPAC name of 2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzenesulfonamide (CID 103918620) is 2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzenesulfonamide is CC[C@H](CO)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzenesulfonamide?
The InChIKey is ULKBJJDTXILUQZ-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H13FN2O5S/c1-2-7(6-14)12-19(17,18)10-4-3-8(13(15)16)5-9(10)11/h3-5,7,12,14H,2,6H2,1H3/t7-/m1/s1.
What are the key properties of 2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzenesulfonamide?
2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzenesulfonamide has a molecular weight of 292.29 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 103918620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).