1-[3-(3,4-dichlorophenoxy)propyl]-4-(4-methoxyphenyl)sulfonylpiperazine

C20H24Cl2N2O4S — CID 142055515

IUPAC1-[3-(3,4-dichlorophenoxy)propyl]-4-(4-methoxyphenyl)sulfonylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(CCCOc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C20H24Cl2N2O4S/c1-27-16-3-6-18(7-4-16)29(25,26)24-12-10-23(11-13-24)9-2-14-28-17-5-8-19(21)20(22)15-17/h3-8,15H,2,9-14H2,1H3
InChIKeyBJSDUROMEDFECQ-UHFFFAOYSA-N
MW459.40 g/mol
LogP3.78
Rot. Bonds8

About 1-[3-(3,4-dichlorophenoxy)propyl]-4-(4-methoxyphenyl)sulfonylpiperazine

1-[3-(3,4-dichlorophenoxy)propyl]-4-(4-methoxyphenyl)sulfonylpiperazine (PubChem CID 142055515) has the molecular formula C20H24Cl2N2O4S and a molecular weight of 459.40 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenoxy)propyl]-4-(4-methoxyphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[3-(3,4-dichlorophenoxy)propyl]-4-(4-methoxyphenyl)sulfonylpiperazine
PubChem CID142055515
Molecular FormulaC20H24Cl2N2O4S
Molecular Weight459.40 g/mol
Exact Mass458.08
IUPAC Name1-[3-(3,4-dichlorophenoxy)propyl]-4-(4-methoxyphenyl)sulfonylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(CCCOc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C20H24Cl2N2O4S/c1-27-16-3-6-18(7-4-16)29(25,26)24-12-10-23(11-13-24)9-2-14-28-17-5-8-19(21)20(22)15-17/h3-8,15H,2,9-14H2,1H3
InChIKeyBJSDUROMEDFECQ-UHFFFAOYSA-N
XLogP3.78
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 53.78
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-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 30807079
1-[3-(2-chlorophenoxy)propyl]-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 2215645
4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26667752
1-ethyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 843240
1-(2-bromoethyl)-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane
CID 80677457
1-(4-ethoxyphenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 38253871
1-(3,4-difluorophenyl)sulfonyl-4-[3-(4-fluorophenoxy)propyl]piperazine
CID 27634956
1-(2-imidazol-1-ylethyl)-4-(4-methoxyphenyl)sulfonylpiperazine
CID 90533550
6,7-dimethoxy-2-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]-3-methylphthalazine-1,4-dione
CID 110189054
1-(4-tert-butylphenyl)sulfonyl-4-(3-methoxypropyl)piperazine
CID 113073446
1-[4-[4-(3-phenoxypropyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 9044143
1-(4-methoxyphenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium
CID 9036549

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenoxy)propyl]-4-(4-methoxyphenyl)sulfonylpiperazine?
The IUPAC name of 1-[3-(3,4-dichlorophenoxy)propyl]-4-(4-methoxyphenyl)sulfonylpiperazine (CID 142055515) is 1-[3-(3,4-dichlorophenoxy)propyl]-4-(4-methoxyphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[3-(3,4-dichlorophenoxy)propyl]-4-(4-methoxyphenyl)sulfonylpiperazine?
The canonical SMILES for 1-[3-(3,4-dichlorophenoxy)propyl]-4-(4-methoxyphenyl)sulfonylpiperazine is COc1ccc(S(=O)(=O)N2CCN(CCCOc3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of 1-[3-(3,4-dichlorophenoxy)propyl]-4-(4-methoxyphenyl)sulfonylpiperazine?
The InChIKey is BJSDUROMEDFECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O4S/c1-27-16-3-6-18(7-4-16)29(25,26)24-12-10-23(11-13-24)9-2-14-28-17-5-8-19(21)20(22)15-17/h3-8,15H,2,9-14H2,1H3.
What are the key properties of 1-[3-(3,4-dichlorophenoxy)propyl]-4-(4-methoxyphenyl)sulfonylpiperazine?
1-[3-(3,4-dichlorophenoxy)propyl]-4-(4-methoxyphenyl)sulfonylpiperazine has a molecular weight of 459.40 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dichlorophenoxy)propyl]-4-(4-methoxyphenyl)sulfonylpiperazine is sourced from PubChem (CID 142055515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).