2-[4-[(2R)-2-(benzenesulfonylmethyl)-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]propan-2-ol

C25H28ClN3O5S2 — CID 88878235

IUPAC2-[4-[(2R)-2-(benzenesulfonylmethyl)-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)nc3)C[C@@H]2CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H28ClN3O5S2/c1-25(2,30)19-8-10-20(11-9-19)29-15-14-28(36(33,34)23-12-13-24(26)27-16-23)17-21(29)18-35(31,32)22-6-4-3-5-7-22/h3-13,16,21,30H,14-15,17-18H2,1-2H3/t21-/m1/s1
InChIKeyLZWFBRGZXLNOEM-OAQYLSRUSA-N
MW550.10 g/mol
LogP3.32
Rot. Bonds7

About 2-[4-[(2R)-2-(benzenesulfonylmethyl)-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]propan-2-ol

2-[4-[(2R)-2-(benzenesulfonylmethyl)-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]propan-2-ol (PubChem CID 88878235) has the molecular formula C25H28ClN3O5S2 and a molecular weight of 550.10 g/mol. Its IUPAC name is 2-[4-[(2R)-2-(benzenesulfonylmethyl)-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[(2R)-2-(benzenesulfonylmethyl)-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]propan-2-ol
PubChem CID88878235
Molecular FormulaC25H28ClN3O5S2
Molecular Weight550.10 g/mol
Exact Mass549.12
IUPAC Name2-[4-[(2R)-2-(benzenesulfonylmethyl)-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)nc3)C[C@@H]2CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H28ClN3O5S2/c1-25(2,30)19-8-10-20(11-9-19)29-15-14-28(36(33,34)23-12-13-24(26)27-16-23)17-21(29)18-35(31,32)22-6-4-3-5-7-22/h3-13,16,21,30H,14-15,17-18H2,1-2H3/t21-/m1/s1
InChIKeyLZWFBRGZXLNOEM-OAQYLSRUSA-N
XLogP3.32
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.10
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol
CID 70659587
2-[4-[(2R)-2-(phenylsulfanylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659818
2-[4-[(2S)-2-methyl-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenyl]propan-2-ol
CID 70659402
2-[4-[4-(benzenesulfonyl)-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 56932321
4-fluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide
CID 70659708
2-[4-[(2S)-2-[(benzylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659870
2-[4-[(2S)-4-(5-aminothiophen-2-yl)sulfonyl-2-benzylpiperazin-1-yl]phenyl]propan-2-ol
CID 157138883
N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-phenylmethanesulfonamide
CID 159772786
2-[4-[(2R)-2-[[dimethylsulfamoyl(propan-2-yl)amino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659618
2-benzyl-1-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 67665365
N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(1-phenylethyl)methanesulfonamide
CID 70659629
2-[4-[(2R)-2-(cyclohexylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659462

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-(benzenesulfonylmethyl)-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[(2R)-2-(benzenesulfonylmethyl)-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]propan-2-ol (CID 88878235) is 2-[4-[(2R)-2-(benzenesulfonylmethyl)-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[(2R)-2-(benzenesulfonylmethyl)-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[(2R)-2-(benzenesulfonylmethyl)-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]propan-2-ol is CC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)nc3)C[C@@H]2CS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[(2R)-2-(benzenesulfonylmethyl)-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]propan-2-ol?
The InChIKey is LZWFBRGZXLNOEM-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28ClN3O5S2/c1-25(2,30)19-8-10-20(11-9-19)29-15-14-28(36(33,34)23-12-13-24(26)27-16-23)17-21(29)18-35(31,32)22-6-4-3-5-7-22/h3-13,16,21,30H,14-15,17-18H2,1-2H3/t21-/m1/s1.
What are the key properties of 2-[4-[(2R)-2-(benzenesulfonylmethyl)-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]propan-2-ol?
2-[4-[(2R)-2-(benzenesulfonylmethyl)-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]propan-2-ol has a molecular weight of 550.10 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-(benzenesulfonylmethyl)-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 88878235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).