1-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitroanilino)ethanol

C15H15FN2O5S — CID 133393423

IUPAC1-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitroanilino)ethanol
SMILESCS(=O)(=O)c1cccc(NCC(O)c2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H15FN2O5S/c1-24(22,23)14-4-2-3-12(15(14)18(20)21)17-9-13(19)10-5-7-11(16)8-6-10/h2-8,13,17,19H,9H2,1H3
InChIKeyQFYSQRANPOHMAG-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.28
Rot. Bonds6

About 1-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitroanilino)ethanol

1-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitroanilino)ethanol (PubChem CID 133393423) has the molecular formula C15H15FN2O5S and a molecular weight of 354.36 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitroanilino)ethanol.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitroanilino)ethanol
PubChem CID133393423
Molecular FormulaC15H15FN2O5S
Molecular Weight354.36 g/mol
Exact Mass354.07
IUPAC Name1-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitroanilino)ethanol
SMILESCS(=O)(=O)c1cccc(NCC(O)c2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H15FN2O5S/c1-24(22,23)14-4-2-3-12(15(14)18(20)21)17-9-13(19)10-5-7-11(16)8-6-10/h2-8,13,17,19H,9H2,1H3
InChIKeyQFYSQRANPOHMAG-UHFFFAOYSA-N
XLogP2.28
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-methylphenyl)propyl]-3-methylsulfonyl-2-nitroaniline
CID 133414133
N-(2-methoxy-3,3-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 133414263
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-methyl-2-nitrobenzamide
CID 78866877
3-methylsulfonyl-2-nitro-N-(2-thiophen-2-ylpropyl)aniline
CID 133414088
N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
CID 113343363
1-(3,5-dichlorophenyl)-2-(3-fluoro-2-nitroanilino)ethanol
CID 133308203
2-(2,3-difluoroanilino)-1-(4-fluorophenyl)ethanol
CID 61076629
[1-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopropyl]-phenylmethanol
CID 133414551
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine
CID 133393185
3-amino-4-(3-fluoro-2-nitroanilino)butan-2-ol
CID 64541514

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitroanilino)ethanol?
The IUPAC name of 1-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitroanilino)ethanol (CID 133393423) is 1-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitroanilino)ethanol.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitroanilino)ethanol?
The canonical SMILES for 1-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitroanilino)ethanol is CS(=O)(=O)c1cccc(NCC(O)c2ccc(F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 1-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitroanilino)ethanol?
The InChIKey is QFYSQRANPOHMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O5S/c1-24(22,23)14-4-2-3-12(15(14)18(20)21)17-9-13(19)10-5-7-11(16)8-6-10/h2-8,13,17,19H,9H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitroanilino)ethanol?
1-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitroanilino)ethanol has a molecular weight of 354.36 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitroanilino)ethanol is sourced from PubChem (CID 133393423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).