6-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]propanoyl]-3H-1-benzofuran-2-one

C21H21ClN2O5S — CID 158780571

IUPAC6-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]propanoyl]-3H-1-benzofuran-2-one
SMILESO=C1Cc2ccc(C(=O)CCN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc2O1
InChIInChI=1S/C21H21ClN2O5S/c22-17-3-5-18(6-4-17)30(27,28)24-11-9-23(10-12-24)8-7-19(25)15-1-2-16-14-21(26)29-20(16)13-15/h1-6,13H,7-12,14H2
InChIKeyIRAIUJZZEUVCOA-UHFFFAOYSA-N
MW448.93 g/mol
LogP2.38
Rot. Bonds6

About 6-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]propanoyl]-3H-1-benzofuran-2-one

6-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]propanoyl]-3H-1-benzofuran-2-one (PubChem CID 158780571) has the molecular formula C21H21ClN2O5S and a molecular weight of 448.93 g/mol. Its IUPAC name is 6-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]propanoyl]-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name6-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]propanoyl]-3H-1-benzofuran-2-one
PubChem CID158780571
Molecular FormulaC21H21ClN2O5S
Molecular Weight448.93 g/mol
Exact Mass448.09
IUPAC Name6-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]propanoyl]-3H-1-benzofuran-2-one
SMILESO=C1Cc2ccc(C(=O)CCN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc2O1
InChIInChI=1S/C21H21ClN2O5S/c22-17-3-5-18(6-4-17)30(27,28)24-11-9-23(10-12-24)8-7-19(25)15-1-2-16-14-21(26)29-20(16)13-15/h1-6,13H,7-12,14H2
InChIKeyIRAIUJZZEUVCOA-UHFFFAOYSA-N
XLogP2.38
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 2125400
(2-chlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1-benzofuran-6-yl)propyl]piperazine-1-carboxylate
CID 149468265
1-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 63002754
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112799963
2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-chlorobenzoate
CID 15943858
1-(4-chlorophenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine
CID 167780338
1-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 75447209
3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylpropan-1-one
CID 110398655
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N,N-diethylacetamide
CID 78787610
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 9368898
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8693026
2-amino-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119265370

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]propanoyl]-3H-1-benzofuran-2-one?
The IUPAC name of 6-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]propanoyl]-3H-1-benzofuran-2-one (CID 158780571) is 6-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]propanoyl]-3H-1-benzofuran-2-one.
What is the SMILES notation for 6-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]propanoyl]-3H-1-benzofuran-2-one?
The canonical SMILES for 6-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]propanoyl]-3H-1-benzofuran-2-one is O=C1Cc2ccc(C(=O)CCN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc2O1.
What is the InChIKey of 6-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]propanoyl]-3H-1-benzofuran-2-one?
The InChIKey is IRAIUJZZEUVCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5S/c22-17-3-5-18(6-4-17)30(27,28)24-11-9-23(10-12-24)8-7-19(25)15-1-2-16-14-21(26)29-20(16)13-15/h1-6,13H,7-12,14H2.
What are the key properties of 6-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]propanoyl]-3H-1-benzofuran-2-one?
6-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]propanoyl]-3H-1-benzofuran-2-one has a molecular weight of 448.93 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]propanoyl]-3H-1-benzofuran-2-one is sourced from PubChem (CID 158780571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).