2-[4-[(2R)-2-(phenylsulfanylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

C24H28N2O3S3 — CID 70659818

IUPAC2-[4-[(2R)-2-(phenylsulfanylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CSc2ccccc2)cc1
InChIInChI=1S/C24H28N2O3S3/c1-24(2,27)19-10-12-20(13-11-19)26-15-14-25(32(28,29)23-9-6-16-30-23)17-21(26)18-31-22-7-4-3-5-8-22/h3-13,16,21,27H,14-15,17-18H2,1-2H3/t21-/m1/s1
InChIKeyJFTNVSGPHSBKPW-OAQYLSRUSA-N
MW488.70 g/mol
LogP4.65
Rot. Bonds7

About 2-[4-[(2R)-2-(phenylsulfanylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

2-[4-[(2R)-2-(phenylsulfanylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (PubChem CID 70659818) has the molecular formula C24H28N2O3S3 and a molecular weight of 488.70 g/mol. Its IUPAC name is 2-[4-[(2R)-2-(phenylsulfanylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[(2R)-2-(phenylsulfanylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
PubChem CID70659818
Molecular FormulaC24H28N2O3S3
Molecular Weight488.70 g/mol
Exact Mass488.13
IUPAC Name2-[4-[(2R)-2-(phenylsulfanylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CSc2ccccc2)cc1
InChIInChI=1S/C24H28N2O3S3/c1-24(2,27)19-10-12-20(13-11-19)26-15-14-25(32(28,29)23-9-6-16-30-23)17-21(26)18-31-22-7-4-3-5-8-22/h3-13,16,21,27H,14-15,17-18H2,1-2H3/t21-/m1/s1
InChIKeyJFTNVSGPHSBKPW-OAQYLSRUSA-N
XLogP4.65
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.70
LogP ≤ 54.65
H-Bond Donors ≤ 51
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

(2R)-1,1,1-trifluoro-2-[4-[(2R)-2-(phenylsulfanylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70655402
4-fluorobenzenethiol;2-[4-[(2R)-2-[(4-fluorophenyl)sulfanylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate
CID 159186268
2-[4-[(2S)-2-[(benzylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659870
N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(1-phenylethyl)methanesulfonamide
CID 70659629
N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-phenylmethanesulfonamide
CID 159772786
2-[4-[(2R)-2-(cyclohexylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659462
(3S)-1-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]piperidin-3-ol
CID 70659490
2-[4-[(2R)-2-[[dimethylsulfamoyl(propan-2-yl)amino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659618
(2S)-2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582389
2-[4-[(2S)-2-[(oxan-4-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659528
2-[4-[2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659403
4-fluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide
CID 70659708

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-(phenylsulfanylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[(2R)-2-(phenylsulfanylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (CID 70659818) is 2-[4-[(2R)-2-(phenylsulfanylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[(2R)-2-(phenylsulfanylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[(2R)-2-(phenylsulfanylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol is CC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CSc2ccccc2)cc1.
What is the InChIKey of 2-[4-[(2R)-2-(phenylsulfanylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The InChIKey is JFTNVSGPHSBKPW-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H28N2O3S3/c1-24(2,27)19-10-12-20(13-11-19)26-15-14-25(32(28,29)23-9-6-16-30-23)17-21(26)18-31-22-7-4-3-5-8-22/h3-13,16,21,27H,14-15,17-18H2,1-2H3/t21-/m1/s1.
What are the key properties of 2-[4-[(2R)-2-(phenylsulfanylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
2-[4-[(2R)-2-(phenylsulfanylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol has a molecular weight of 488.70 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-(phenylsulfanylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 70659818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).