1-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine

C20H25ClN2O5S — CID 2294805

IUPAC1-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine
SMILESCCOc1ccccc1N1CCN(S(=O)(=O)c2cc(OC)c(Cl)cc2OC)CC1
InChIInChI=1S/C20H25ClN2O5S/c1-4-28-17-8-6-5-7-16(17)22-9-11-23(12-10-22)29(24,25)20-14-18(26-2)15(21)13-19(20)27-3/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyYMTHHOUKCSPLML-UHFFFAOYSA-N
MW440.95 g/mol
LogP3.27
Rot. Bonds7

About 1-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine

1-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine (PubChem CID 2294805) has the molecular formula C20H25ClN2O5S and a molecular weight of 440.95 g/mol. Its IUPAC name is 1-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine.

Molecular Properties

Compound Name1-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine
PubChem CID2294805
Molecular FormulaC20H25ClN2O5S
Molecular Weight440.95 g/mol
Exact Mass440.12
IUPAC Name1-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine
SMILESCCOc1ccccc1N1CCN(S(=O)(=O)c2cc(OC)c(Cl)cc2OC)CC1
InChIInChI=1S/C20H25ClN2O5S/c1-4-28-17-8-6-5-7-16(17)22-9-11-23(12-10-22)29(24,25)20-14-18(26-2)15(21)13-19(20)27-3/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyYMTHHOUKCSPLML-UHFFFAOYSA-N
XLogP3.27
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine?
The IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine (CID 2294805) is 1-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine.
What is the SMILES notation for 1-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine?
The canonical SMILES for 1-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine is CCOc1ccccc1N1CCN(S(=O)(=O)c2cc(OC)c(Cl)cc2OC)CC1.
What is the InChIKey of 1-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine?
The InChIKey is YMTHHOUKCSPLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O5S/c1-4-28-17-8-6-5-7-16(17)22-9-11-23(12-10-22)29(24,25)20-14-18(26-2)15(21)13-19(20)27-3/h5-8,13-14H,4,9-12H2,1-3H3.
What are the key properties of 1-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine?
1-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine has a molecular weight of 440.95 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine is sourced from PubChem (CID 2294805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).