1-benzhydryloxy-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol

C26H29FN2O4S — CID 4789999

IUPAC1-benzhydryloxy-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol
SMILESO=S(=O)(c1cccc(F)c1)N1CCN(CC(O)COC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H29FN2O4S/c27-23-12-7-13-25(18-23)34(31,32)29-16-14-28(15-17-29)19-24(30)20-33-26(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,18,24,26,30H,14-17,19-20H2
InChIKeyLWLHHDZLEADEMI-UHFFFAOYSA-N
MW484.59 g/mol
LogP3.30
Rot. Bonds9

About 1-benzhydryloxy-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol

1-benzhydryloxy-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol (PubChem CID 4789999) has the molecular formula C26H29FN2O4S and a molecular weight of 484.59 g/mol. Its IUPAC name is 1-benzhydryloxy-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-benzhydryloxy-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol
PubChem CID4789999
Molecular FormulaC26H29FN2O4S
Molecular Weight484.59 g/mol
Exact Mass484.18
IUPAC Name1-benzhydryloxy-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol
SMILESO=S(=O)(c1cccc(F)c1)N1CCN(CC(O)COC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H29FN2O4S/c27-23-12-7-13-25(18-23)34(31,32)29-16-14-28(15-17-29)19-24(30)20-33-26(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,18,24,26,30H,14-17,19-20H2
InChIKeyLWLHHDZLEADEMI-UHFFFAOYSA-N
XLogP3.30
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryloxy-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol?
The IUPAC name of 1-benzhydryloxy-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol (CID 4789999) is 1-benzhydryloxy-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-benzhydryloxy-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-benzhydryloxy-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol is O=S(=O)(c1cccc(F)c1)N1CCN(CC(O)COC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-benzhydryloxy-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol?
The InChIKey is LWLHHDZLEADEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O4S/c27-23-12-7-13-25(18-23)34(31,32)29-16-14-28(15-17-29)19-24(30)20-33-26(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,18,24,26,30H,14-17,19-20H2.
What are the key properties of 1-benzhydryloxy-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol?
1-benzhydryloxy-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol has a molecular weight of 484.59 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryloxy-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol is sourced from PubChem (CID 4789999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).