3-(2,3-dichlorophenyl)-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one

C18H19Cl2N3O3S — CID 46460569

IUPAC3-(2,3-dichlorophenyl)-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one
SMILESO=C(CCc1cccc(Cl)c1Cl)N1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C18H19Cl2N3O3S/c19-16-5-1-3-14(18(16)20)6-7-17(24)22-9-11-23(12-10-22)27(25,26)15-4-2-8-21-13-15/h1-5,8,13H,6-7,9-12H2
InChIKeyAKUNWHVJJMVBJU-UHFFFAOYSA-N
MW428.34 g/mol
LogP2.85
Rot. Bonds5

About 3-(2,3-dichlorophenyl)-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one

3-(2,3-dichlorophenyl)-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one (PubChem CID 46460569) has the molecular formula C18H19Cl2N3O3S and a molecular weight of 428.34 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one
PubChem CID46460569
Molecular FormulaC18H19Cl2N3O3S
Molecular Weight428.34 g/mol
Exact Mass427.05
IUPAC Name3-(2,3-dichlorophenyl)-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one
SMILESO=C(CCc1cccc(Cl)c1Cl)N1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C18H19Cl2N3O3S/c19-16-5-1-3-14(18(16)20)6-7-17(24)22-9-11-23(12-10-22)27(25,26)15-4-2-8-21-13-15/h1-5,8,13H,6-7,9-12H2
InChIKeyAKUNWHVJJMVBJU-UHFFFAOYSA-N
XLogP2.85
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.34
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 27510115
1-piperazin-1-yl-3-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 120982459
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)propan-1-one
CID 55684386
2-morpholin-4-yl-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)ethanone
CID 55824192
3-(2-aminophenyl)-1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one
CID 120608007
(6-chloro-3-pyridinyl)-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone
CID 39227234
1-(4-chlorophenyl)sulfonyl-4-pyridin-3-ylsulfonylpiperazine
CID 154834810
3-(2-chlorophenyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 51252212
2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)ethanone
CID 55669782
N-[3-oxo-3-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propyl]naphthalene-2-carboxamide
CID 55614190
2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)acetic acid
CID 43521604
3-[4-oxo-4-(4-pyridin-3-ylsulfonylpiperazin-1-yl)butyl]quinazolin-4-one
CID 39226517

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(2,3-dichlorophenyl)-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one (CID 46460569) is 3-(2,3-dichlorophenyl)-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(2,3-dichlorophenyl)-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one is O=C(CCc1cccc(Cl)c1Cl)N1CCN(S(=O)(=O)c2cccnc2)CC1.
What is the InChIKey of 3-(2,3-dichlorophenyl)-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one?
The InChIKey is AKUNWHVJJMVBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O3S/c19-16-5-1-3-14(18(16)20)6-7-17(24)22-9-11-23(12-10-22)27(25,26)15-4-2-8-21-13-15/h1-5,8,13H,6-7,9-12H2.
What are the key properties of 3-(2,3-dichlorophenyl)-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one?
3-(2,3-dichlorophenyl)-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one has a molecular weight of 428.34 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 46460569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).