[2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone

C21H23Cl2FN2O4S — CID 165166182

IUPAC[2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCC(C)c1cc(F)cc(Oc2c(Cl)ccc(C(=O)N3CCN(S(C)(=O)=O)CC3)c2Cl)c1
InChIInChI=1S/C21H23Cl2FN2O4S/c1-13(2)14-10-15(24)12-16(11-14)30-20-18(22)5-4-17(19(20)23)21(27)25-6-8-26(9-7-25)31(3,28)29/h4-5,10-13H,6-9H2,1-3H3
InChIKeyBCJUQZVWCREXMJ-UHFFFAOYSA-N
MW489.40 g/mol
LogP4.77
Rot. Bonds5

About [2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone

[2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 165166182) has the molecular formula C21H23Cl2FN2O4S and a molecular weight of 489.40 g/mol. Its IUPAC name is [2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID165166182
Molecular FormulaC21H23Cl2FN2O4S
Molecular Weight489.40 g/mol
Exact Mass488.07
IUPAC Name[2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCC(C)c1cc(F)cc(Oc2c(Cl)ccc(C(=O)N3CCN(S(C)(=O)=O)CC3)c2Cl)c1
InChIInChI=1S/C21H23Cl2FN2O4S/c1-13(2)14-10-15(24)12-16(11-14)30-20-18(22)5-4-17(19(20)23)21(27)25-6-8-26(9-7-25)31(3,28)29/h4-5,10-13H,6-9H2,1-3H3
InChIKeyBCJUQZVWCREXMJ-UHFFFAOYSA-N
XLogP4.77
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 165166182) is [2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone is CC(C)c1cc(F)cc(Oc2c(Cl)ccc(C(=O)N3CCN(S(C)(=O)=O)CC3)c2Cl)c1.
What is the InChIKey of [2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is BCJUQZVWCREXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2FN2O4S/c1-13(2)14-10-15(24)12-16(11-14)30-20-18(22)5-4-17(19(20)23)21(27)25-6-8-26(9-7-25)31(3,28)29/h4-5,10-13H,6-9H2,1-3H3.
What are the key properties of [2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 489.40 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-3-(3-fluoro-5-propan-2-ylphenoxy)phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 165166182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).