(3S)-1-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]piperidin-3-ol

C23H33N3O4S2 — CID 70659490

IUPAC(3S)-1-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]piperidin-3-ol
SMILESCC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2CCC[C@H](O)C2)cc1
InChIInChI=1S/C23H33N3O4S2/c1-23(2,28)18-7-9-19(10-8-18)26-13-12-25(32(29,30)22-6-4-14-31-22)16-20(26)15-24-11-3-5-21(27)17-24/h4,6-10,14,20-21,27-28H,3,5,11-13,15-17H2,1-2H3/t20-,21-/m0/s1
InChIKeyVIOOIWSJSBWUOD-SFTDATJTSA-N
MW479.67 g/mol
LogP2.31
Rot. Bonds6

About (3S)-1-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]piperidin-3-ol

(3S)-1-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]piperidin-3-ol (PubChem CID 70659490) has the molecular formula C23H33N3O4S2 and a molecular weight of 479.67 g/mol. Its IUPAC name is (3S)-1-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]piperidin-3-ol
PubChem CID70659490
Molecular FormulaC23H33N3O4S2
Molecular Weight479.67 g/mol
Exact Mass479.19
IUPAC Name(3S)-1-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]piperidin-3-ol
SMILESCC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2CCC[C@H](O)C2)cc1
InChIInChI=1S/C23H33N3O4S2/c1-23(2,28)18-7-9-19(10-8-18)26-13-12-25(32(29,30)22-6-4-14-31-22)16-20(26)15-24-11-3-5-21(27)17-24/h4,6-10,14,20-21,27-28H,3,5,11-13,15-17H2,1-2H3/t20-,21-/m0/s1
InChIKeyVIOOIWSJSBWUOD-SFTDATJTSA-N
XLogP2.31
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2R)-2-(cyclohexylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659462
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
2-[4-[2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659403
bis(2-[4-[(2S)-2-[[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol);bis(2-[4-[(2S)-2-[[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol)
CID 160744655
2-[4-[(2R)-2-(phenylsulfanylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659818
1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-4-one
CID 66582674
(2S)-2-[4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582744
(2S)-1,1,1-trifluoro-2-[4-[(2S)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 66582939
2-[4-[(2R)-2-[[dimethylsulfamoyl(propan-2-yl)amino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659618
(2R)-2-[4-[(2S)-2-[(2,6-dimethylpiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66583400
2-[4-[(2S)-2-[(oxan-4-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659528
2-[4-[(2S)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582451

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]piperidin-3-ol?
The IUPAC name of (3S)-1-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]piperidin-3-ol (CID 70659490) is (3S)-1-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]piperidin-3-ol is CC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2CCC[C@H](O)C2)cc1.
What is the InChIKey of (3S)-1-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]piperidin-3-ol?
The InChIKey is VIOOIWSJSBWUOD-SFTDATJTSA-N. The full InChI is InChI=1S/C23H33N3O4S2/c1-23(2,28)18-7-9-19(10-8-18)26-13-12-25(32(29,30)22-6-4-14-31-22)16-20(26)15-24-11-3-5-21(27)17-24/h4,6-10,14,20-21,27-28H,3,5,11-13,15-17H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of (3S)-1-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]piperidin-3-ol?
(3S)-1-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]piperidin-3-ol has a molecular weight of 479.67 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 70659490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).