2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C24H22F6N2O3S2 — CID 56932319

IUPAC2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESO=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C24H22F6N2O3S2/c25-23(26,27)22(33,24(28,29)30)18-8-10-19(11-9-18)32-13-12-31(37(34,35)21-7-4-14-36-21)16-20(32)15-17-5-2-1-3-6-17/h1-11,14,20,33H,12-13,15-16H2/t20-/m0/s1
InChIKeyAWNCHMGZVLPMGJ-FQEVSTJZSA-N
MW564.57 g/mol
LogP5.18
Rot. Bonds6

About 2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 56932319) has the molecular formula C24H22F6N2O3S2 and a molecular weight of 564.57 g/mol. Its IUPAC name is 2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID56932319
Molecular FormulaC24H22F6N2O3S2
Molecular Weight564.57 g/mol
Exact Mass564.10
IUPAC Name2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESO=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C24H22F6N2O3S2/c25-23(26,27)22(33,24(28,29)30)18-8-10-19(11-9-18)32-13-12-31(37(34,35)21-7-4-14-36-21)16-20(32)15-17-5-2-1-3-6-17/h1-11,14,20,33H,12-13,15-16H2/t20-/m0/s1
InChIKeyAWNCHMGZVLPMGJ-FQEVSTJZSA-N
XLogP5.18
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 55.18
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 56932319) is 2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@H](Cc2ccccc2)C1.
What is the InChIKey of 2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is AWNCHMGZVLPMGJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22F6N2O3S2/c25-23(26,27)22(33,24(28,29)30)18-8-10-19(11-9-18)32-13-12-31(37(34,35)21-7-4-14-36-21)16-20(32)15-17-5-2-1-3-6-17/h1-11,14,20,33H,12-13,15-16H2/t20-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 564.57 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 56932319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).