2-[4-[(2S)-4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,3-trifluoropropan-2-ol

C25H31F3N2O4S — CID 66582705

IUPAC2-[4-[(2S)-4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,3-trifluoropropan-2-ol
SMILESO=S(=O)(c1ccccc1)N1CCN(c2ccc(C(O)(CF)C(F)F)cc2)[C@@H](CC2CCOCC2)C1
InChIInChI=1S/C25H31F3N2O4S/c26-18-25(31,24(27)28)20-6-8-21(9-7-20)30-13-12-29(35(32,33)23-4-2-1-3-5-23)17-22(30)16-19-10-14-34-15-11-19/h1-9,19,22,24,31H,10-18H2/t22-,25?/m0/s1
InChIKeyBLDLLYXDCNQWPO-XADRRFQNSA-N
MW512.59 g/mol
LogP3.81
Rot. Bonds8

About 2-[4-[(2S)-4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,3-trifluoropropan-2-ol

2-[4-[(2S)-4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,3-trifluoropropan-2-ol (PubChem CID 66582705) has the molecular formula C25H31F3N2O4S and a molecular weight of 512.59 g/mol. Its IUPAC name is 2-[4-[(2S)-4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,3-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[(2S)-4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,3-trifluoropropan-2-ol
PubChem CID66582705
Molecular FormulaC25H31F3N2O4S
Molecular Weight512.59 g/mol
Exact Mass512.20
IUPAC Name2-[4-[(2S)-4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,3-trifluoropropan-2-ol
SMILESO=S(=O)(c1ccccc1)N1CCN(c2ccc(C(O)(CF)C(F)F)cc2)[C@@H](CC2CCOCC2)C1
InChIInChI=1S/C25H31F3N2O4S/c26-18-25(31,24(27)28)20-6-8-21(9-7-20)30-13-12-29(35(32,33)23-4-2-1-3-5-23)17-22(30)16-19-10-14-34-15-11-19/h1-9,19,22,24,31H,10-18H2/t22-,25?/m0/s1
InChIKeyBLDLLYXDCNQWPO-XADRRFQNSA-N
XLogP3.81
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 53.81
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

1,1,3-trifluoro-2-[4-[(2R)-2-(oxan-4-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 66582345
2-[4-[4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 56932321
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
1,1,3-trifluoro-2-[4-[(2S)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 66582743
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
(2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(hydroxymethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 123721550
(2R)-1,1,1-trifluoro-2-[4-[(2S)-2-(hydroxymethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 123661267
2-[4-[(2S)-2-[(cyclopropylmethylamino)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 123727778
2-[4-[(2R)-2-(cyclohexylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659462
N-(cyclobutylmethyl)-N-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]methanesulfonamide
CID 123624684
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,3-trifluoropropan-2-ol?
The IUPAC name of 2-[4-[(2S)-4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,3-trifluoropropan-2-ol (CID 66582705) is 2-[4-[(2S)-4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,3-trifluoropropan-2-ol.
What is the SMILES notation for 2-[4-[(2S)-4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,3-trifluoropropan-2-ol?
The canonical SMILES for 2-[4-[(2S)-4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,3-trifluoropropan-2-ol is O=S(=O)(c1ccccc1)N1CCN(c2ccc(C(O)(CF)C(F)F)cc2)[C@@H](CC2CCOCC2)C1.
What is the InChIKey of 2-[4-[(2S)-4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,3-trifluoropropan-2-ol?
The InChIKey is BLDLLYXDCNQWPO-XADRRFQNSA-N. The full InChI is InChI=1S/C25H31F3N2O4S/c26-18-25(31,24(27)28)20-6-8-21(9-7-20)30-13-12-29(35(32,33)23-4-2-1-3-5-23)17-22(30)16-19-10-14-34-15-11-19/h1-9,19,22,24,31H,10-18H2/t22-,25?/m0/s1.
What are the key properties of 2-[4-[(2S)-4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,3-trifluoropropan-2-ol?
2-[4-[(2S)-4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,3-trifluoropropan-2-ol has a molecular weight of 512.59 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,3-trifluoropropan-2-ol is sourced from PubChem (CID 66582705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).