[1-(2-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] nitrate

C15H15FN2O5S — CID 46201548

IUPAC[1-(2-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] nitrate
SMILESCc1ccc(S(=O)(=O)NCC(O[N+](=O)[O-])c2ccccc2F)cc1
InChIInChI=1S/C15H15FN2O5S/c1-11-6-8-12(9-7-11)24(21,22)17-10-15(23-18(19)20)13-4-2-3-5-14(13)16/h2-9,15,17H,10H2,1H3
InChIKeySRTXXHZFCYIGCC-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.36
Rot. Bonds7

About [1-(2-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] nitrate

[1-(2-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] nitrate (PubChem CID 46201548) has the molecular formula C15H15FN2O5S and a molecular weight of 354.36 g/mol. Its IUPAC name is [1-(2-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] nitrate.

Molecular Properties

Compound Name[1-(2-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] nitrate
PubChem CID46201548
Molecular FormulaC15H15FN2O5S
Molecular Weight354.36 g/mol
Exact Mass354.07
IUPAC Name[1-(2-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] nitrate
SMILESCc1ccc(S(=O)(=O)NCC(O[N+](=O)[O-])c2ccccc2F)cc1
InChIInChI=1S/C15H15FN2O5S/c1-11-6-8-12(9-7-11)24(21,22)17-10-15(23-18(19)20)13-4-2-3-5-14(13)16/h2-9,15,17H,10H2,1H3
InChIKeySRTXXHZFCYIGCC-UHFFFAOYSA-N
XLogP2.36
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.36
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-(2-Hydroxy-2-phenyl-ethyl)-4-methyl-benzenesulfonamide
CID 2812775
2,2-Difluoro-1-(2-fluorophenyl)-2-nitroethyl 4-methylbenzenesulfonate
CID 2837059
N-[2-[(E)-(4-fluorophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide
CID 154718760
N-(2-hydroxy-2-phenylethyl)benzenesulfonamide
CID 2812773
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 10902825
N-tosyl-norephedrine
CID 13707286
(S)-2-Methyl-2-propylsulfinic acid (1R,2S)-1-phenyl-2-(4-toluenesulfonylamino)-propyl ester
CID 86605457
(R)-2-(o-fluorophenylsulfonylamino)-1-[p-(methylthio)phenyl]-1-ethanol
CID 97416938
[(R)-2-(m-fluorophenyl)-2-methoxyethyl][p-(trifluoromethyl)phenylsulfonyl]amine
CID 97553529
2-fluoro-N-(1-hydroxy-1-phenylpropan-2-yl)benzenesulfonamide
CID 21078473
2-fluoro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 68545196
2-fluoro-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 68545199

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] nitrate?
The IUPAC name of [1-(2-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] nitrate (CID 46201548) is [1-(2-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] nitrate.
What is the SMILES notation for [1-(2-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] nitrate?
The canonical SMILES for [1-(2-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] nitrate is Cc1ccc(S(=O)(=O)NCC(O[N+](=O)[O-])c2ccccc2F)cc1.
What is the InChIKey of [1-(2-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] nitrate?
The InChIKey is SRTXXHZFCYIGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O5S/c1-11-6-8-12(9-7-11)24(21,22)17-10-15(23-18(19)20)13-4-2-3-5-14(13)16/h2-9,15,17H,10H2,1H3.
What are the key properties of [1-(2-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] nitrate?
[1-(2-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] nitrate has a molecular weight of 354.36 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] nitrate is sourced from PubChem (CID 46201548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).