2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide

C10H13FN2O5S — CID 104553539

IUPAC2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide
SMILESCC(CO)N(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H13FN2O5S/c1-7(6-14)12(2)19(17,18)10-5-8(13(15)16)3-4-9(10)11/h3-5,7,14H,6H2,1-2H3
InChIKeyUNFHNYQZJDWXCE-UHFFFAOYSA-N
MW292.29 g/mol
LogP0.74
Rot. Bonds5

About 2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide

2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide (PubChem CID 104553539) has the molecular formula C10H13FN2O5S and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide
PubChem CID104553539
Molecular FormulaC10H13FN2O5S
Molecular Weight292.29 g/mol
Exact Mass292.05
IUPAC Name2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide
SMILESCC(CO)N(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H13FN2O5S/c1-7(6-14)12(2)19(17,18)10-5-8(13(15)16)3-4-9(10)11/h3-5,7,14H,6H2,1-2H3
InChIKeyUNFHNYQZJDWXCE-UHFFFAOYSA-N
XLogP0.74
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.74
H-Bond Donors ≤ 51
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-hydroxypropan-2-yl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 104554212
N-(1-hydroxypropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 115776368
2-(ethylamino)-N-(1-hydroxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide
CID 104554239
N-ethyl-2-fluoro-N-(2-hydroxyethyl)-5-nitrobenzenesulfonamide
CID 54878677
2-[ethyl-(2-fluoro-5-nitrophenyl)sulfonylamino]acetic acid
CID 61012923
N-(1,3-dihydroxypropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide
CID 65314454
2-[(2-fluoro-5-nitrophenyl)sulfonyl-propylamino]acetic acid
CID 61008941
(2R)-2-[(2-fluoro-5-nitrophenyl)sulfonylamino]propanoic acid
CID 54991572
2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride
CID 174777146
2-fluoro-5-[1-hydroxypropan-2-yl(methyl)sulfamoyl]benzenecarbothioamide
CID 104551999
2-fluoro-N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methylbenzenesulfonamide
CID 115776375
N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzenesulfonamide
CID 112706312

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide (CID 104553539) is 2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide is CC(CO)N(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide?
The InChIKey is UNFHNYQZJDWXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O5S/c1-7(6-14)12(2)19(17,18)10-5-8(13(15)16)3-4-9(10)11/h3-5,7,14H,6H2,1-2H3.
What are the key properties of 2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide?
2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide has a molecular weight of 292.29 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 104553539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).