2-[4-[(2S)-2-[(oxan-4-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

C23H33N3O4S2 — CID 70659528

IUPAC2-[4-[(2S)-2-[(oxan-4-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CNC2CCOCC2)cc1
InChIInChI=1S/C23H33N3O4S2/c1-23(2,27)18-5-7-20(8-6-18)26-12-11-25(32(28,29)22-4-3-15-31-22)17-21(26)16-24-19-9-13-30-14-10-19/h3-8,15,19,21,24,27H,9-14,16-17H2,1-2H3/t21-/m0/s1
InChIKeyFCWROINVYKMOKY-NRFANRHFSA-N
MW479.67 g/mol
LogP2.62
Rot. Bonds7

About 2-[4-[(2S)-2-[(oxan-4-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

2-[4-[(2S)-2-[(oxan-4-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (PubChem CID 70659528) has the molecular formula C23H33N3O4S2 and a molecular weight of 479.67 g/mol. Its IUPAC name is 2-[4-[(2S)-2-[(oxan-4-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[(2S)-2-[(oxan-4-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
PubChem CID70659528
Molecular FormulaC23H33N3O4S2
Molecular Weight479.67 g/mol
Exact Mass479.19
IUPAC Name2-[4-[(2S)-2-[(oxan-4-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CNC2CCOCC2)cc1
InChIInChI=1S/C23H33N3O4S2/c1-23(2,27)18-5-7-20(8-6-18)26-12-11-25(32(28,29)22-4-3-15-31-22)17-21(26)16-24-19-9-13-30-14-10-19/h3-8,15,19,21,24,27H,9-14,16-17H2,1-2H3/t21-/m0/s1
InChIKeyFCWROINVYKMOKY-NRFANRHFSA-N
XLogP2.62
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 52.62
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

N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(oxetan-3-yl)methanesulfonamide;2-[4-[(2S)-2-[(oxetan-3-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 157131484
2-[4-[(2R)-2-(cyclohexylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659462
2-[4-[(2S)-2-[(benzylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659870
4-fluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide
CID 70659708
2-methyl-2-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methylamino]propanenitrile
CID 77148486
2-[4-[2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659403
(3S)-1-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]piperidin-3-ol
CID 70659490
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
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
(2S)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]butane-2-sulfonamide
CID 70655444
2-[4-[(2R)-2-(phenylsulfanylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659818
2-[4-[(2R)-2-[[dimethylsulfamoyl(propan-2-yl)amino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659618

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-[(oxan-4-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[(2S)-2-[(oxan-4-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (CID 70659528) is 2-[4-[(2S)-2-[(oxan-4-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[(2S)-2-[(oxan-4-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[(2S)-2-[(oxan-4-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol is CC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CNC2CCOCC2)cc1.
What is the InChIKey of 2-[4-[(2S)-2-[(oxan-4-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The InChIKey is FCWROINVYKMOKY-NRFANRHFSA-N. The full InChI is InChI=1S/C23H33N3O4S2/c1-23(2,27)18-5-7-20(8-6-18)26-12-11-25(32(28,29)22-4-3-15-31-22)17-21(26)16-24-19-9-13-30-14-10-19/h3-8,15,19,21,24,27H,9-14,16-17H2,1-2H3/t21-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-[(oxan-4-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
2-[4-[(2S)-2-[(oxan-4-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol has a molecular weight of 479.67 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-[(oxan-4-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 70659528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).