(2R)-2-(2,4-difluorophenyl)-4-piperazin-1-ylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol;dihydrochloride

C16H23Cl2F2N5O3S — CID 67780347

About (2R)-2-(2,4-difluorophenyl)-4-piperazin-1-ylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol;dihydrochloride

(2R)-2-(2,4-difluorophenyl)-4-piperazin-1-ylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol;dihydrochloride (PubChem CID 67780347) has the molecular formula C16H23Cl2F2N5O3S and a molecular weight of 474.36 g/mol. Its IUPAC name is (2R)-2-(2,4-difluorophenyl)-4-piperazin-1-ylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol;dihydrochloride.

Molecular Properties

• Compound Name: (2R)-2-(2,4-difluorophenyl)-4-piperazin-1-ylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol;dihydrochloride
• PubChem CID: 67780347
• Molecular Formula: C16H23Cl2F2N5O3S
• Molecular Weight: 474.36 g/mol
• Exact Mass: 473.09
• IUPAC Name: (2R)-2-(2,4-difluorophenyl)-4-piperazin-1-ylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol;dihydrochloride
• SMILES: Cl.Cl.O=S(=O)(CC[C@](O)(Cn1cncn1)c1ccc(F)cc1F)N1CCNCC1
• InChI: InChI=1S/C16H21F2N5O3S.2ClH/c17-13-1-2-14(15(18)9-13)16(24,10-22-12-20-11-21-22)3-8-27(25,26)23-6-4-19-5-7-23;;/h1-2,9,11-12,19,24H,3-8,10H2;2*1H/t16-;;/m0../s1
• InChIKey: QIUBUWNOFZDPLL-SQKCAUCHSA-N
• XLogP: 0.91
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.36
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,4-difluorophenyl)-4-piperazin-1-ylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol;dihydrochloride?

The IUPAC name of (2R)-2-(2,4-difluorophenyl)-4-piperazin-1-ylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol;dihydrochloride (CID 67780347) is (2R)-2-(2,4-difluorophenyl)-4-piperazin-1-ylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol;dihydrochloride.

What is the SMILES notation for (2R)-2-(2,4-difluorophenyl)-4-piperazin-1-ylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol;dihydrochloride?

The canonical SMILES for (2R)-2-(2,4-difluorophenyl)-4-piperazin-1-ylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol;dihydrochloride is Cl.Cl.O=S(=O)(CC[C@](O)(Cn1cncn1)c1ccc(F)cc1F)N1CCNCC1.

What is the InChIKey of (2R)-2-(2,4-difluorophenyl)-4-piperazin-1-ylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol;dihydrochloride?

The InChIKey is QIUBUWNOFZDPLL-SQKCAUCHSA-N. The full InChI is InChI=1S/C16H21F2N5O3S.2ClH/c17-13-1-2-14(15(18)9-13)16(24,10-22-12-20-11-21-22)3-8-27(25,26)23-6-4-19-5-7-23;;/h1-2,9,11-12,19,24H,3-8,10H2;2*1H/t16-;;/m0../s1.

What are the key properties of (2R)-2-(2,4-difluorophenyl)-4-piperazin-1-ylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol;dihydrochloride?

(2R)-2-(2,4-difluorophenyl)-4-piperazin-1-ylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol;dihydrochloride has a molecular weight of 474.36 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2,4-difluorophenyl)-4-piperazin-1-ylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol;dihydrochloride is sourced from PubChem (CID 67780347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).