1-(3-chloro-4-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine

C21H27ClN2O4S — CID 1289904

IUPAC1-(3-chloro-4-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine
SMILESCCOc1ccc(OCC)c(S(=O)(=O)N2CCN(c3ccc(C)c(Cl)c3)CC2)c1
InChIInChI=1S/C21H27ClN2O4S/c1-4-27-18-8-9-20(28-5-2)21(15-18)29(25,26)24-12-10-23(11-13-24)17-7-6-16(3)19(22)14-17/h6-9,14-15H,4-5,10-13H2,1-3H3
InChIKeyDRBXGJZCONKRRU-UHFFFAOYSA-N
MW438.98 g/mol
LogP3.96
Rot. Bonds7

About 1-(3-chloro-4-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine

1-(3-chloro-4-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine (PubChem CID 1289904) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine
PubChem CID1289904
Molecular FormulaC21H27ClN2O4S
Molecular Weight438.98 g/mol
Exact Mass438.14
IUPAC Name1-(3-chloro-4-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine
SMILESCCOc1ccc(OCC)c(S(=O)(=O)N2CCN(c3ccc(C)c(Cl)c3)CC2)c1
InChIInChI=1S/C21H27ClN2O4S/c1-4-27-18-8-9-20(28-5-2)21(15-18)29(25,26)24-12-10-23(11-13-24)17-7-6-16(3)19(22)14-17/h6-9,14-15H,4-5,10-13H2,1-3H3
InChIKeyDRBXGJZCONKRRU-UHFFFAOYSA-N
XLogP3.96
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-4-methylphenyl)-4-(2-ethoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine
CID 91669904
1-(3-chloro-2-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine
CID 1178575
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-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-4-(3-chloro-4-methylphenyl)piperazine
CID 16644819
4-[6-[4-(2,5-diethoxyphenyl)sulfonylpiperazin-1-yl]pyridazin-4-yl]morpholine
CID 91968919
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3-chloro-4-methylphenyl)piperazine
CID 91669896
4-[4-(2,5-diethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 122343394
1-(4-ethoxyphenyl)-4-(2-methylphenyl)sulfonylpiperazine
CID 113077498
3-[4-(2,5-diethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121060962
1-(2,5-diethoxyphenyl)sulfonyl-3,5-dimethylpiperidine
CID 91670208
1-(3-chloro-4-methylphenyl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 2137811

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine (CID 1289904) is 1-(3-chloro-4-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine is CCOc1ccc(OCC)c(S(=O)(=O)N2CCN(c3ccc(C)c(Cl)c3)CC2)c1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine?
The InChIKey is DRBXGJZCONKRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-4-27-18-8-9-20(28-5-2)21(15-18)29(25,26)24-12-10-23(11-13-24)17-7-6-16(3)19(22)14-17/h6-9,14-15H,4-5,10-13H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine?
1-(3-chloro-4-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine has a molecular weight of 438.98 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine is sourced from PubChem (CID 1289904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).