1-[(3-chlorophenyl)methyl]-4-(4-ethoxyphenyl)sulfonylpiperazine

C19H23ClN2O3S — CID 8746856

IUPAC1-[(3-chlorophenyl)methyl]-4-(4-ethoxyphenyl)sulfonylpiperazine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C19H23ClN2O3S/c1-2-25-18-6-8-19(9-7-18)26(23,24)22-12-10-21(11-13-22)15-16-4-3-5-17(20)14-16/h3-9,14H,2,10-13,15H2,1H3
InChIKeyMXKKXJMPDKDOSR-UHFFFAOYSA-N
MW394.92 g/mol
LogP3.25
Rot. Bonds6

About 1-[(3-chlorophenyl)methyl]-4-(4-ethoxyphenyl)sulfonylpiperazine

1-[(3-chlorophenyl)methyl]-4-(4-ethoxyphenyl)sulfonylpiperazine (PubChem CID 8746856) has the molecular formula C19H23ClN2O3S and a molecular weight of 394.92 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-(4-ethoxyphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-(4-ethoxyphenyl)sulfonylpiperazine
PubChem CID8746856
Molecular FormulaC19H23ClN2O3S
Molecular Weight394.92 g/mol
Exact Mass394.11
IUPAC Name1-[(3-chlorophenyl)methyl]-4-(4-ethoxyphenyl)sulfonylpiperazine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C19H23ClN2O3S/c1-2-25-18-6-8-19(9-7-18)26(23,24)22-12-10-21(11-13-22)15-16-4-3-5-17(20)14-16/h3-9,14H,2,10-13,15H2,1H3
InChIKeyMXKKXJMPDKDOSR-UHFFFAOYSA-N
XLogP3.25
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-chlorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine
CID 17378936
1-(4-ethoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazine;hydrochloride
CID 17338187
1-[(3-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine;oxalic acid
CID 17366067
1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]piperazine
CID 1364863
1-(4-ethoxyphenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 38253871
1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid
CID 17366705
1-[(3-chlorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 4849534
1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1343020
1-(benzenesulfonyl)-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid
CID 17365974
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 1085687
1-[(3-chlorophenyl)methyl]-4-(4-methoxy-2-methylphenyl)sulfonylpiperazine
CID 110399108
1-[(3-chlorophenyl)methyl]-4-(2-chlorophenyl)sulfonylpiperazine
CID 9391386

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4-(4-ethoxyphenyl)sulfonylpiperazine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-(4-ethoxyphenyl)sulfonylpiperazine (CID 8746856) is 1-[(3-chlorophenyl)methyl]-4-(4-ethoxyphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-(4-ethoxyphenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-(4-ethoxyphenyl)sulfonylpiperazine is CCOc1ccc(S(=O)(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-(4-ethoxyphenyl)sulfonylpiperazine?
The InChIKey is MXKKXJMPDKDOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O3S/c1-2-25-18-6-8-19(9-7-18)26(23,24)22-12-10-21(11-13-22)15-16-4-3-5-17(20)14-16/h3-9,14H,2,10-13,15H2,1H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-(4-ethoxyphenyl)sulfonylpiperazine?
1-[(3-chlorophenyl)methyl]-4-(4-ethoxyphenyl)sulfonylpiperazine has a molecular weight of 394.92 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-(4-ethoxyphenyl)sulfonylpiperazine is sourced from PubChem (CID 8746856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).