(2S)-2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

C24H25F3N2O3S2 — CID 66582389

IUPAC(2S)-2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESC[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2Cc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C24H25F3N2O3S2/c1-23(30,24(25,26)27)19-9-11-20(12-10-19)29-14-13-28(34(31,32)22-8-5-15-33-22)17-21(29)16-18-6-3-2-4-7-18/h2-12,15,21,30H,13-14,16-17H2,1H3/t21-,23-/m0/s1
InChIKeyZIJJRPQKSWPOPH-GMAHTHKFSA-N
MW510.60 g/mol
LogP4.64
Rot. Bonds6

About (2S)-2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

(2S)-2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 66582389) has the molecular formula C24H25F3N2O3S2 and a molecular weight of 510.60 g/mol. Its IUPAC name is (2S)-2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID66582389
Molecular FormulaC24H25F3N2O3S2
Molecular Weight510.60 g/mol
Exact Mass510.13
IUPAC Name(2S)-2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESC[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2Cc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C24H25F3N2O3S2/c1-23(30,24(25,26)27)19-9-11-20(12-10-19)29-14-13-28(34(31,32)22-8-5-15-33-22)17-21(29)16-18-6-3-2-4-7-18/h2-12,15,21,30H,13-14,16-17H2,1H3/t21-,23-/m0/s1
InChIKeyZIJJRPQKSWPOPH-GMAHTHKFSA-N
XLogP4.64
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 54.64
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

1,1,1-trifluoro-2-[4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 66582387
(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-trifluoro-2-[4-[(2S)-2-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 149188809
(2S)-1,1,1-trifluoro-2-[4-[(2S)-2-[(2-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 66586137
(2R)-2-[4-[(2R)-2-[[benzyl(methyl)amino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582381
(2R)-1,1,1-trifluoro-2-[4-[(2R)-2-(phenylsulfanylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70655402
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
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
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
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
1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 56932932
N-[(1S)-1-phenylethyl]-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide
CID 66583362

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 66582389) is (2S)-2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is C[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2Cc2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of (2S)-2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is ZIJJRPQKSWPOPH-GMAHTHKFSA-N. The full InChI is InChI=1S/C24H25F3N2O3S2/c1-23(30,24(25,26)27)19-9-11-20(12-10-19)29-14-13-28(34(31,32)22-8-5-15-33-22)17-21(29)16-18-6-3-2-4-7-18/h2-12,15,21,30H,13-14,16-17H2,1H3/t21-,23-/m0/s1.
What are the key properties of (2S)-2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
(2S)-2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 510.60 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 66582389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).