1-(3-chloro-4-methylphenyl)-4-(2-ethoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine

C23H31ClN2O3S — CID 91669904

IUPAC1-(3-chloro-4-methylphenyl)-4-(2-ethoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine
SMILESCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C23H31ClN2O3S/c1-6-29-22-13-18(5)20(16(2)3)15-23(22)30(27,28)26-11-9-25(10-12-26)19-8-7-17(4)21(24)14-19/h7-8,13-16H,6,9-12H2,1-5H3
InChIKeyAUHDMHCUJAZDES-UHFFFAOYSA-N
MW451.03 g/mol
LogP4.99
Rot. Bonds6

About 1-(3-chloro-4-methylphenyl)-4-(2-ethoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine

1-(3-chloro-4-methylphenyl)-4-(2-ethoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine (PubChem CID 91669904) has the molecular formula C23H31ClN2O3S and a molecular weight of 451.03 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-4-(2-ethoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-4-(2-ethoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine
PubChem CID91669904
Molecular FormulaC23H31ClN2O3S
Molecular Weight451.03 g/mol
Exact Mass450.17
IUPAC Name1-(3-chloro-4-methylphenyl)-4-(2-ethoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine
SMILESCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C23H31ClN2O3S/c1-6-29-22-13-18(5)20(16(2)3)15-23(22)30(27,28)26-11-9-25(10-12-26)19-8-7-17(4)21(24)14-19/h7-8,13-16H,6,9-12H2,1-5H3
InChIKeyAUHDMHCUJAZDES-UHFFFAOYSA-N
XLogP4.99
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.03
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-bis[(2-ethoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl]piperazine
CID 71671530
1-(3-chloro-4-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine
CID 1289904
1-(3,4-dichlorophenyl)-4-(4-ethoxy-2,5-dimethylphenyl)sulfonylpiperazine
CID 1287876
1-(3,4-dichlorophenyl)-4-(2-ethoxy-5-propan-2-ylphenyl)sulfonylpiperazine
CID 91670220
1-(2-ethoxyphenyl)-4-(4-methyl-5-propan-2-yl-2-propoxyphenyl)sulfonylpiperazine
CID 146095918
1-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-4-(3-chloro-4-methylphenyl)piperazine
CID 16644819
1-(2,5-dichlorophenyl)-4-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine
CID 1289983
1-(2,5-diethoxy-4-methylphenyl)sulfonyl-4-methylpiperazine
CID 6460171
1-(3-chloro-4-methylphenyl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 2137811
1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine
CID 2209348
1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine
CID 91669807
1-(5-chloro-4-ethoxy-2-methylphenyl)sulfonyl-4-methylpiperazine
CID 110757988

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-4-(2-ethoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-4-(2-ethoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine (CID 91669904) is 1-(3-chloro-4-methylphenyl)-4-(2-ethoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-4-(2-ethoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-4-(2-ethoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine is CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-4-(2-ethoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine?
The InChIKey is AUHDMHCUJAZDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O3S/c1-6-29-22-13-18(5)20(16(2)3)15-23(22)30(27,28)26-11-9-25(10-12-26)19-8-7-17(4)21(24)14-19/h7-8,13-16H,6,9-12H2,1-5H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-4-(2-ethoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine?
1-(3-chloro-4-methylphenyl)-4-(2-ethoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine has a molecular weight of 451.03 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-4-(2-ethoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine is sourced from PubChem (CID 91669904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).