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

C21H27ClN2O4S — CID 1178575

IUPAC1-(3-chloro-2-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine
SMILESCCOc1ccc(OCC)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3C)CC2)c1
InChIInChI=1S/C21H27ClN2O4S/c1-4-27-17-9-10-20(28-5-2)21(15-17)29(25,26)24-13-11-23(12-14-24)19-8-6-7-18(22)16(19)3/h6-10,15H,4-5,11-14H2,1-3H3
InChIKeyNKHKUHZXFKZLPV-UHFFFAOYSA-N
MW438.98 g/mol
LogP3.96
Rot. Bonds7

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

1-(3-chloro-2-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine (PubChem CID 1178575) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine
PubChem CID1178575
Molecular FormulaC21H27ClN2O4S
Molecular Weight438.98 g/mol
Exact Mass438.14
IUPAC Name1-(3-chloro-2-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine
SMILESCCOc1ccc(OCC)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3C)CC2)c1
InChIInChI=1S/C21H27ClN2O4S/c1-4-27-17-9-10-20(28-5-2)21(15-17)29(25,26)24-13-11-23(12-14-24)19-8-6-7-18(22)16(19)3/h6-10,15H,4-5,11-14H2,1-3H3
InChIKeyNKHKUHZXFKZLPV-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-(2,5-diethoxyphenyl)sulfonylpiperazine
CID 1289904
1-(3-chloro-2-methylphenyl)-4-(5-ethyl-2-methoxyphenyl)sulfonylpiperazine
CID 91669996
1-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 91669913
1-(4-bromo-3-ethoxyphenyl)sulfonyl-4-(3-chloro-2-methylphenyl)piperazine
CID 91670040
3-[4-(2,5-diethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121060962
1-(3-chloro-2-methylphenyl)-4-(4,5-dichloro-2-methylphenyl)sulfonylpiperazine
CID 91670016
4-[4-(2,5-diethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 122343394
1-(2-chlorophenyl)-4-(3,4-diethoxyphenyl)sulfonylpiperazine
CID 9030930
1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine
CID 2209348
4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-ethoxyphenyl]-2-methyl-1,3-thiazole
CID 53117960
1-(3-chloro-2-methylphenyl)-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
CID 2211092
1-(2,5-diethoxyphenyl)sulfonyl-3,5-dimethylpiperidine
CID 91670208

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine (CID 1178575) is 1-(3-chloro-2-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine is CCOc1ccc(OCC)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3C)CC2)c1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine?
The InChIKey is NKHKUHZXFKZLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-4-27-17-9-10-20(28-5-2)21(15-17)29(25,26)24-13-11-23(12-14-24)19-8-6-7-18(22)16(19)3/h6-10,15H,4-5,11-14H2,1-3H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine?
1-(3-chloro-2-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-2-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine is sourced from PubChem (CID 1178575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).