2-[4-[4-(3-fluoro-4-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol

C19H22FN3O5S — CID 70659665

IUPAC2-[4-[4-(3-fluoro-4-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])c(F)c3)CC2)cc1
InChIInChI=1S/C19H22FN3O5S/c1-19(2,24)14-3-5-15(6-4-14)21-9-11-22(12-10-21)29(27,28)16-7-8-18(23(25)26)17(20)13-16/h3-8,13,24H,9-12H2,1-2H3
InChIKeyMEEVBVXYYJDVOU-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.47
Rot. Bonds5

About 2-[4-[4-(3-fluoro-4-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol

2-[4-[4-(3-fluoro-4-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol (PubChem CID 70659665) has the molecular formula C19H22FN3O5S and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[4-[4-(3-fluoro-4-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[4-(3-fluoro-4-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
PubChem CID70659665
Molecular FormulaC19H22FN3O5S
Molecular Weight423.47 g/mol
Exact Mass423.13
IUPAC Name2-[4-[4-(3-fluoro-4-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])c(F)c3)CC2)cc1
InChIInChI=1S/C19H22FN3O5S/c1-19(2,24)14-3-5-15(6-4-14)21-9-11-22(12-10-21)29(27,28)16-7-8-18(23(25)26)17(20)13-16/h3-8,13,24H,9-12H2,1-2H3
InChIKeyMEEVBVXYYJDVOU-UHFFFAOYSA-N
XLogP2.47
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluoro-4-nitrophenyl)sulfonyl-4,4-dimethylpiperidine
CID 82847121
1-(4-tert-butylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 15997991
1-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 112501974
(3R)-1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 82854595
1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 86670361
1-(3-fluoro-4-nitrophenyl)sulfonylpiperidin-4-amine
CID 82855183
1-(4-tert-butylphenyl)sulfonyl-4-(3,4-difluorophenyl)piperazine
CID 113081441
4-(3-fluoro-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one
CID 82847301
1-(3-fluoro-4-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 114408746
1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 82846589
3-ethyl-1-(3-fluoro-4-nitrophenyl)sulfonylazetidin-3-ol
CID 82854292
2-[4-[4-(4-bromothiophen-3-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659833

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-fluoro-4-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[4-(3-fluoro-4-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol (CID 70659665) is 2-[4-[4-(3-fluoro-4-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[4-(3-fluoro-4-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[4-(3-fluoro-4-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol is CC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])c(F)c3)CC2)cc1.
What is the InChIKey of 2-[4-[4-(3-fluoro-4-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The InChIKey is MEEVBVXYYJDVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O5S/c1-19(2,24)14-3-5-15(6-4-14)21-9-11-22(12-10-21)29(27,28)16-7-8-18(23(25)26)17(20)13-16/h3-8,13,24H,9-12H2,1-2H3.
What are the key properties of 2-[4-[4-(3-fluoro-4-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?
2-[4-[4-(3-fluoro-4-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol has a molecular weight of 423.47 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-fluoro-4-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 70659665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).