3-(3-chlorophenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propan-1-one

C19H19ClF2N2O4S — CID 39944808

IUPAC3-(3-chlorophenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESO=C(CCOc1cccc(Cl)c1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C19H19ClF2N2O4S/c20-14-2-1-3-16(12-14)28-11-6-19(25)23-7-9-24(10-8-23)29(26,27)18-5-4-15(21)13-17(18)22/h1-5,12-13H,6-11H2
InChIKeyWPDHAZHREHBVHQ-UHFFFAOYSA-N
MW444.89 g/mol
LogP2.92
Rot. Bonds6

About 3-(3-chlorophenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propan-1-one

3-(3-chlorophenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 39944808) has the molecular formula C19H19ClF2N2O4S and a molecular weight of 444.89 g/mol. Its IUPAC name is 3-(3-chlorophenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chlorophenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID39944808
Molecular FormulaC19H19ClF2N2O4S
Molecular Weight444.89 g/mol
Exact Mass444.07
IUPAC Name3-(3-chlorophenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESO=C(CCOc1cccc(Cl)c1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C19H19ClF2N2O4S/c20-14-2-1-3-16(12-14)28-11-6-19(25)23-7-9-24(10-8-23)29(26,27)18-5-4-15(21)13-17(18)22/h1-5,12-13H,6-11H2
InChIKeyWPDHAZHREHBVHQ-UHFFFAOYSA-N
XLogP2.92
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chlorophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 7601296
2-(4-chloro-2-methylphenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26381433
1-[3-(3-chlorophenoxy)propanoyl]piperidin-4-one
CID 39381768
4-(3-methylphenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 16552672
3-(3-chlorophenoxy)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 43428056
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-hydroxyphenoxy)propan-1-one
CID 4741575
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 125006010
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 9365418
1-(2,4-difluorophenyl)sulfonyl-4-[3-(3-methylphenoxy)propyl]piperazine
CID 8771570
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-(3-hydroxyphenoxy)propan-1-one
CID 4739871
3-(3-fluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 60739345
3-(2-chloro-4-fluorophenoxy)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 55772570

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3-chlorophenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 39944808) is 3-(3-chlorophenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-chlorophenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-chlorophenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propan-1-one is O=C(CCOc1cccc(Cl)c1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of 3-(3-chlorophenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is WPDHAZHREHBVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N2O4S/c20-14-2-1-3-16(12-14)28-11-6-19(25)23-7-9-24(10-8-23)29(26,27)18-5-4-15(21)13-17(18)22/h1-5,12-13H,6-11H2.
What are the key properties of 3-(3-chlorophenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
3-(3-chlorophenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 444.89 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 39944808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).