(4-chloro-2-hydroxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone

C17H16ClFN2O4S — CID 8924708

IUPAC(4-chloro-2-hydroxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H16ClFN2O4S/c18-12-1-6-15(16(22)11-12)17(23)20-7-9-21(10-8-20)26(24,25)14-4-2-13(19)3-5-14/h1-6,11,22H,7-10H2
InChIKeySMZPXVUNYREYLF-UHFFFAOYSA-N
MW398.84 g/mol
LogP2.33
Rot. Bonds3

About (4-chloro-2-hydroxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone

(4-chloro-2-hydroxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 8924708) has the molecular formula C17H16ClFN2O4S and a molecular weight of 398.84 g/mol. Its IUPAC name is (4-chloro-2-hydroxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-hydroxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID8924708
Molecular FormulaC17H16ClFN2O4S
Molecular Weight398.84 g/mol
Exact Mass398.05
IUPAC Name(4-chloro-2-hydroxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H16ClFN2O4S/c18-12-1-6-15(16(22)11-12)17(23)20-7-9-21(10-8-20)26(24,25)14-4-2-13(19)3-5-14/h1-6,11,22H,7-10H2
InChIKeySMZPXVUNYREYLF-UHFFFAOYSA-N
XLogP2.33
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.84
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-hydroxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (4-chloro-2-hydroxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone (CID 8924708) is (4-chloro-2-hydroxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-2-hydroxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-2-hydroxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone is O=C(c1ccc(Cl)cc1O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (4-chloro-2-hydroxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is SMZPXVUNYREYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O4S/c18-12-1-6-15(16(22)11-12)17(23)20-7-9-21(10-8-20)26(24,25)14-4-2-13(19)3-5-14/h1-6,11,22H,7-10H2.
What are the key properties of (4-chloro-2-hydroxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone?
(4-chloro-2-hydroxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 398.84 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-hydroxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 8924708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).