(4-propan-2-ylsulfonylphenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone

C20H21F3N2O5S2 — CID 55754351

IUPAC(4-propan-2-ylsulfonylphenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)cc1
InChIInChI=1S/C20H21F3N2O5S2/c1-13(2)31(27,28)15-5-3-14(4-6-15)20(26)24-9-11-25(12-10-24)32(29,30)17-8-7-16(21)18(22)19(17)23/h3-8,13H,9-12H2,1-2H3
InChIKeyTYIUIFALDONWQM-UHFFFAOYSA-N
MW490.53 g/mol
LogP2.43
Rot. Bonds5

About (4-propan-2-ylsulfonylphenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone

(4-propan-2-ylsulfonylphenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 55754351) has the molecular formula C20H21F3N2O5S2 and a molecular weight of 490.53 g/mol. Its IUPAC name is (4-propan-2-ylsulfonylphenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-propan-2-ylsulfonylphenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID55754351
Molecular FormulaC20H21F3N2O5S2
Molecular Weight490.53 g/mol
Exact Mass490.08
IUPAC Name(4-propan-2-ylsulfonylphenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)cc1
InChIInChI=1S/C20H21F3N2O5S2/c1-13(2)31(27,28)15-5-3-14(4-6-15)20(26)24-9-11-25(12-10-24)32(29,30)17-8-7-16(21)18(22)19(17)23/h3-8,13H,9-12H2,1-2H3
InChIKeyTYIUIFALDONWQM-UHFFFAOYSA-N
XLogP2.43
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55757296
4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 26558740
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55755643
(3,5-dinitrophenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26293291
4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 46490464
ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947786
[(1R,2R)-2-methylcyclopropyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 9370192
(5-bromofuran-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26293314
2-(4-chlorophenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55344253
1-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]butan-1-one
CID 110800070
[2-(trifluoromethyl)phenyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26293300
N-[4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]-2-methylpropanamide
CID 55605200

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylsulfonylphenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (4-propan-2-ylsulfonylphenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone (CID 55754351) is (4-propan-2-ylsulfonylphenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-propan-2-ylsulfonylphenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (4-propan-2-ylsulfonylphenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone is CC(C)S(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)cc1.
What is the InChIKey of (4-propan-2-ylsulfonylphenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is TYIUIFALDONWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O5S2/c1-13(2)31(27,28)15-5-3-14(4-6-15)20(26)24-9-11-25(12-10-24)32(29,30)17-8-7-16(21)18(22)19(17)23/h3-8,13H,9-12H2,1-2H3.
What are the key properties of (4-propan-2-ylsulfonylphenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
(4-propan-2-ylsulfonylphenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 490.53 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylsulfonylphenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 55754351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).