4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol

C21H21FN2O3S2 — CID 66582964

IUPAC4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
SMILESO=S(=O)(c1cccs1)N1CCN(c2ccc(O)cc2)[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C21H21FN2O3S2/c22-17-5-3-16(4-6-17)14-19-15-23(29(26,27)21-2-1-13-28-21)11-12-24(19)18-7-9-20(25)10-8-18/h1-10,13,19,25H,11-12,14-15H2/t19-/m0/s1
InChIKeyWJNXEUPCNUZAAF-IBGZPJMESA-N
MW432.54 g/mol
LogP3.71
Rot. Bonds5

About 4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol

4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol (PubChem CID 66582964) has the molecular formula C21H21FN2O3S2 and a molecular weight of 432.54 g/mol. Its IUPAC name is 4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
PubChem CID66582964
Molecular FormulaC21H21FN2O3S2
Molecular Weight432.54 g/mol
Exact Mass432.10
IUPAC Name4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
SMILESO=S(=O)(c1cccs1)N1CCN(c2ccc(O)cc2)[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C21H21FN2O3S2/c22-17-5-3-16(4-6-17)14-19-15-23(29(26,27)21-2-1-13-28-21)11-12-24(19)18-7-9-20(25)10-8-18/h1-10,13,19,25H,11-12,14-15H2/t19-/m0/s1
InChIKeyWJNXEUPCNUZAAF-IBGZPJMESA-N
XLogP3.71
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol?
The IUPAC name of 4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol (CID 66582964) is 4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol.
What is the SMILES notation for 4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol?
The canonical SMILES for 4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol is O=S(=O)(c1cccs1)N1CCN(c2ccc(O)cc2)[C@@H](Cc2ccc(F)cc2)C1.
What is the InChIKey of 4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol?
The InChIKey is WJNXEUPCNUZAAF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21FN2O3S2/c22-17-5-3-16(4-6-17)14-19-15-23(29(26,27)21-2-1-13-28-21)11-12-24(19)18-7-9-20(25)10-8-18/h1-10,13,19,25H,11-12,14-15H2/t19-/m0/s1.
What are the key properties of 4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol?
4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol has a molecular weight of 432.54 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol is sourced from PubChem (CID 66582964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).