1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]piperazine

C23H29ClN2O4S — CID 16884126

IUPAC1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]piperazine
SMILESCC1(C)Cc2cccc(OCCCS(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)c2O1
InChIInChI=1S/C23H29ClN2O4S/c1-23(2)17-18-6-3-9-21(22(18)30-23)29-14-5-15-31(27,28)26-12-10-25(11-13-26)20-8-4-7-19(24)16-20/h3-4,6-9,16H,5,10-15,17H2,1-2H3
InChIKeyZDLQQFFWIXJQLZ-UHFFFAOYSA-N
MW465.02 g/mol
LogP3.97
Rot. Bonds7

About 1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]piperazine

1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]piperazine (PubChem CID 16884126) has the molecular formula C23H29ClN2O4S and a molecular weight of 465.02 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]piperazine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]piperazine
PubChem CID16884126
Molecular FormulaC23H29ClN2O4S
Molecular Weight465.02 g/mol
Exact Mass464.15
IUPAC Name1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]piperazine
SMILESCC1(C)Cc2cccc(OCCCS(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)c2O1
InChIInChI=1S/C23H29ClN2O4S/c1-23(2)17-18-6-3-9-21(22(18)30-23)29-14-5-15-31(27,28)26-12-10-25(11-13-26)20-8-4-7-19(24)16-20/h3-4,6-9,16H,5,10-15,17H2,1-2H3
InChIKeyZDLQQFFWIXJQLZ-UHFFFAOYSA-N
XLogP3.97
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]-3,5-dimethylpiperidine
CID 16884120
1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)oxy]propyl]piperazine
CID 69191058
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide
CID 42439793
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]acetamide
CID 42175607
1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]azetidine
CID 141352701
4-chloro-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]pyridine
CID 79256209
1-[3-(4-fluorophenoxy)propylsulfonyl]-4-(3-methoxyphenyl)piperazine
CID 16884382
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide
CID 16884162
2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butyl]isoindole-1,3-dione
CID 141497345
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylethyl]-2-(2-methoxyphenoxy)acetamide
CID 22578807
1-[3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]-4-(4-chlorophenyl)piperazine
CID 25134654
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone
CID 4779705

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]piperazine?
The IUPAC name of 1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]piperazine (CID 16884126) is 1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]piperazine.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]piperazine?
The canonical SMILES for 1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]piperazine is CC1(C)Cc2cccc(OCCCS(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)c2O1.
What is the InChIKey of 1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]piperazine?
The InChIKey is ZDLQQFFWIXJQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O4S/c1-23(2)17-18-6-3-9-21(22(18)30-23)29-14-5-15-31(27,28)26-12-10-25(11-13-26)20-8-4-7-19(24)16-20/h3-4,6-9,16H,5,10-15,17H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]piperazine?
1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]piperazine has a molecular weight of 465.02 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]piperazine is sourced from PubChem (CID 16884126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).