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

C20H22F3N3O5S — CID 52909901

IUPAC(2R)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol
SMILESC[C@](O)(CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H22F3N3O5S/c1-19(27,15-5-4-6-16(13-15)20(21,22)23)14-24-9-11-25(12-10-24)32(30,31)18-8-3-2-7-17(18)26(28)29/h2-8,13,27H,9-12,14H2,1H3/t19-/m0/s1
InChIKeyGTBQCXCIMARWQB-IBGZPJMESA-N
MW473.47 g/mol
LogP2.83
Rot. Bonds6

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

(2R)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol (PubChem CID 52909901) has the molecular formula C20H22F3N3O5S and a molecular weight of 473.47 g/mol. Its IUPAC name is (2R)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol
PubChem CID52909901
Molecular FormulaC20H22F3N3O5S
Molecular Weight473.47 g/mol
Exact Mass473.12
IUPAC Name(2R)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol
SMILESC[C@](O)(CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H22F3N3O5S/c1-19(27,15-5-4-6-16(13-15)20(21,22)23)14-24-9-11-25(12-10-24)32(30,31)18-8-3-2-7-17(18)26(28)29/h2-8,13,27H,9-12,14H2,1H3/t19-/m0/s1
InChIKeyGTBQCXCIMARWQB-IBGZPJMESA-N
XLogP2.83
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
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

1-(2-nitrophenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 2901227
2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 43007480
3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 60594247
1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 2376038
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 8746594
N-methyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 8687792
1-(4-methoxy-2-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 31066314
1-methyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole-2-thione
CID 29429231
1-(2-nitrophenyl)sulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
CID 119929358
1-[(5-methylfuran-2-yl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 17060368
N-(2-fluorophenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655894
1-(2-nitrophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 26532044

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol?
The IUPAC name of (2R)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol (CID 52909901) is (2R)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol?
The canonical SMILES for (2R)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol is C[C@](O)(CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2R)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol?
The InChIKey is GTBQCXCIMARWQB-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22F3N3O5S/c1-19(27,15-5-4-6-16(13-15)20(21,22)23)14-24-9-11-25(12-10-24)32(30,31)18-8-3-2-7-17(18)26(28)29/h2-8,13,27H,9-12,14H2,1H3/t19-/m0/s1.
What are the key properties of (2R)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol?
(2R)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol has a molecular weight of 473.47 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol is sourced from PubChem (CID 52909901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).