1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol

C21H26ClFN2O4S — CID 46515456

IUPAC1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol
SMILESCc1cccc(C)c1OCC(O)CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C21H26ClFN2O4S/c1-15-4-3-5-16(2)21(15)29-14-17(26)13-24-8-10-25(11-9-24)30(27,28)18-6-7-20(23)19(22)12-18/h3-7,12,17,26H,8-11,13-14H2,1-2H3
InChIKeyHHRGJLXIFWVULK-UHFFFAOYSA-N
MW456.97 g/mol
LogP2.84
Rot. Bonds7

About 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol

1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol (PubChem CID 46515456) has the molecular formula C21H26ClFN2O4S and a molecular weight of 456.97 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol
PubChem CID46515456
Molecular FormulaC21H26ClFN2O4S
Molecular Weight456.97 g/mol
Exact Mass456.13
IUPAC Name1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol
SMILESCc1cccc(C)c1OCC(O)CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C21H26ClFN2O4S/c1-15-4-3-5-16(2)21(15)29-14-17(26)13-24-8-10-25(11-9-24)30(27,28)18-6-7-20(23)19(22)12-18/h3-7,12,17,26H,8-11,13-14H2,1-2H3
InChIKeyHHRGJLXIFWVULK-UHFFFAOYSA-N
XLogP2.84
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol with MolForge

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Related Compounds

1-(2,6-dimethylphenoxy)-3-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 23739744
1-(2,5-dichlorophenoxy)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 4831008
1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 46798025
(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol
CID 2440202
1-(2-chlorophenoxy)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol
CID 112799354
(2R)-1-(3-bromophenoxy)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 6359094
1-(2,5-dichlorophenoxy)-3-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-2-ol
CID 55629803
(2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 26498058
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3-phenoxyphenoxy)propan-2-ol
CID 2962063
1-(2,6-dimethylphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2866483
ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 3871866
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 9349006

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol?
The IUPAC name of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol (CID 46515456) is 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol?
The canonical SMILES for 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol is Cc1cccc(C)c1OCC(O)CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol?
The InChIKey is HHRGJLXIFWVULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN2O4S/c1-15-4-3-5-16(2)21(15)29-14-17(26)13-24-8-10-25(11-9-24)30(27,28)18-6-7-20(23)19(22)12-18/h3-7,12,17,26H,8-11,13-14H2,1-2H3.
What are the key properties of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol?
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol has a molecular weight of 456.97 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol is sourced from PubChem (CID 46515456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).