2-[4-[4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

C25H31F3N2O4S — CID 56932321

IUPAC2-[4-[4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2CC2CCOCC2)cc1)C(F)(F)F
InChIInChI=1S/C25H31F3N2O4S/c1-24(31,25(26,27)28)20-7-9-21(10-8-20)30-14-13-29(35(32,33)23-5-3-2-4-6-23)18-22(30)17-19-11-15-34-16-12-19/h2-10,19,22,31H,11-18H2,1H3
InChIKeyBBJFQVWXESGMJT-UHFFFAOYSA-N
MW512.59 g/mol
LogP4.15
Rot. Bonds6

About 2-[4-[4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

2-[4-[4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 56932321) has the molecular formula C25H31F3N2O4S and a molecular weight of 512.59 g/mol. Its IUPAC name is 2-[4-[4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID56932321
Molecular FormulaC25H31F3N2O4S
Molecular Weight512.59 g/mol
Exact Mass512.20
IUPAC Name2-[4-[4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2CC2CCOCC2)cc1)C(F)(F)F
InChIInChI=1S/C25H31F3N2O4S/c1-24(31,25(26,27)28)20-7-9-21(10-8-20)30-14-13-29(35(32,33)23-5-3-2-4-6-23)18-22(30)17-19-11-15-34-16-12-19/h2-10,19,22,31H,11-18H2,1H3
InChIKeyBBJFQVWXESGMJT-UHFFFAOYSA-N
XLogP4.15
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2S)-4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,3-trifluoropropan-2-ol
CID 66582705
2-[3-(oxan-4-ylmethyl)-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
CID 87058101
1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-(oxan-4-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 86670315
(2R)-1,1,1-trifluoro-2-[4-[(2S)-2-(hydroxymethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 123661267
(2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(hydroxymethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 123721550
2-[4-[(2S)-2-[(cyclopropylmethylamino)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 123727778
N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]benzenesulfonamide
CID 66582480
(2S)-2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582389
1,1,3-trifluoro-2-[4-[(2R)-2-(oxan-4-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 66582345
1,1,1-trifluoro-2-[4-[(2S)-2-(methylaminomethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 123679992
2-[4-[(2S)-2-[[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 123992308
2-[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]acetonitrile
CID 123477174

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[4-[4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 56932321) is 2-[4-[4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[4-[4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[4-[4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is CC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2CC2CCOCC2)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-[4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is BBJFQVWXESGMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O4S/c1-24(31,25(26,27)28)20-7-9-21(10-8-20)30-14-13-29(35(32,33)23-5-3-2-4-6-23)18-22(30)17-19-11-15-34-16-12-19/h2-10,19,22,31H,11-18H2,1H3.
What are the key properties of 2-[4-[4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
2-[4-[4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 512.59 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 56932321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).