4-[[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]phenol

C24H22F6N2O4S2 — CID 87058766

IUPAC4-[[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]phenol
SMILESO=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@H](Cc2ccc(O)cc2)C1
InChIInChI=1S/C24H22F6N2O4S2/c25-23(26,27)22(34,24(28,29)30)17-5-7-18(8-6-17)32-12-11-31(38(35,36)21-2-1-13-37-21)15-19(32)14-16-3-9-20(33)10-4-16/h1-10,13,19,33-34H,11-12,14-15H2/t19-/m0/s1
InChIKeySBSZTSRQMMKWHY-IBGZPJMESA-N
MW580.57 g/mol
LogP4.89
Rot. Bonds6

About 4-[[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]phenol

4-[[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]phenol (PubChem CID 87058766) has the molecular formula C24H22F6N2O4S2 and a molecular weight of 580.57 g/mol. Its IUPAC name is 4-[[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]phenol
PubChem CID87058766
Molecular FormulaC24H22F6N2O4S2
Molecular Weight580.57 g/mol
Exact Mass580.09
IUPAC Name4-[[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]phenol
SMILESO=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@H](Cc2ccc(O)cc2)C1
InChIInChI=1S/C24H22F6N2O4S2/c25-23(26,27)22(34,24(28,29)30)17-5-7-18(8-6-17)32-12-11-31(38(35,36)21-2-1-13-37-21)15-19(32)14-16-3-9-20(33)10-4-16/h1-10,13,19,33-34H,11-12,14-15H2/t19-/m0/s1
InChIKeySBSZTSRQMMKWHY-IBGZPJMESA-N
XLogP4.89
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.57
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-hexafluoro-2-[4-[(2S)-2-[(4-methylphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;hydrochloride
CID 86670320
1,1,1-trifluoro-2-[4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 66582387
(2S)-2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582389
1,1,1-trifluoro-2-[4-[(2S)-2-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 149188809
1,1,1,3,3,3-hexafluoro-2-[4-[(2R)-2-[(2-methoxyphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 87058562
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-[(2R)-2-[(3-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70655394
1,1,1,3,3,3-hexafluoro-2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 56932571
(2S)-1,1,1-trifluoro-2-[4-[(2S)-2-[(2-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 66586137
4-[(2R)-2-(2-methylpropyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
CID 66582678
2-[4-[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 77148383
(2R)-1,1,1-trifluoro-2-[4-[(2R)-2-(phenylsulfanylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70655402

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]phenol?
The IUPAC name of 4-[[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]phenol (CID 87058766) is 4-[[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]phenol.
What is the SMILES notation for 4-[[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]phenol?
The canonical SMILES for 4-[[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]phenol is O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@H](Cc2ccc(O)cc2)C1.
What is the InChIKey of 4-[[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]phenol?
The InChIKey is SBSZTSRQMMKWHY-IBGZPJMESA-N. The full InChI is InChI=1S/C24H22F6N2O4S2/c25-23(26,27)22(34,24(28,29)30)17-5-7-18(8-6-17)32-12-11-31(38(35,36)21-2-1-13-37-21)15-19(32)14-16-3-9-20(33)10-4-16/h1-10,13,19,33-34H,11-12,14-15H2/t19-/m0/s1.
What are the key properties of 4-[[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]phenol?
4-[[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]phenol has a molecular weight of 580.57 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]phenol is sourced from PubChem (CID 87058766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).