1-(3,4-diethoxyphenyl)sulfonyl-4-methyl-2-phenylpiperazine;hydrochloride

C21H29ClN2O4S — CID 55386395

IUPAC1-(3,4-diethoxyphenyl)sulfonyl-4-methyl-2-phenylpiperazine;hydrochloride
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cc1OCC.Cl
InChIInChI=1S/C21H28N2O4S.ClH/c1-4-26-20-12-11-18(15-21(20)27-5-2)28(24,25)23-14-13-22(3)16-19(23)17-9-7-6-8-10-17;/h6-12,15,19H,4-5,13-14,16H2,1-3H3;1H
InChIKeyUSFLPVXYYIKXST-UHFFFAOYSA-N
MW440.99 g/mol
LogP3.58
Rot. Bonds7

About 1-(3,4-diethoxyphenyl)sulfonyl-4-methyl-2-phenylpiperazine;hydrochloride

1-(3,4-diethoxyphenyl)sulfonyl-4-methyl-2-phenylpiperazine;hydrochloride (PubChem CID 55386395) has the molecular formula C21H29ClN2O4S and a molecular weight of 440.99 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)sulfonyl-4-methyl-2-phenylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)sulfonyl-4-methyl-2-phenylpiperazine;hydrochloride
PubChem CID55386395
Molecular FormulaC21H29ClN2O4S
Molecular Weight440.99 g/mol
Exact Mass440.15
IUPAC Name1-(3,4-diethoxyphenyl)sulfonyl-4-methyl-2-phenylpiperazine;hydrochloride
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cc1OCC.Cl
InChIInChI=1S/C21H28N2O4S.ClH/c1-4-26-20-12-11-18(15-21(20)27-5-2)28(24,25)23-14-13-22(3)16-19(23)17-9-7-6-8-10-17;/h6-12,15,19H,4-5,13-14,16H2,1-3H3;1H
InChIKeyUSFLPVXYYIKXST-UHFFFAOYSA-N
XLogP3.58
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.99
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)sulfonyl-4-methyl-2-phenylpiperazine;hydrochloride?
The IUPAC name of 1-(3,4-diethoxyphenyl)sulfonyl-4-methyl-2-phenylpiperazine;hydrochloride (CID 55386395) is 1-(3,4-diethoxyphenyl)sulfonyl-4-methyl-2-phenylpiperazine;hydrochloride.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)sulfonyl-4-methyl-2-phenylpiperazine;hydrochloride?
The canonical SMILES for 1-(3,4-diethoxyphenyl)sulfonyl-4-methyl-2-phenylpiperazine;hydrochloride is CCOc1ccc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cc1OCC.Cl.
What is the InChIKey of 1-(3,4-diethoxyphenyl)sulfonyl-4-methyl-2-phenylpiperazine;hydrochloride?
The InChIKey is USFLPVXYYIKXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S.ClH/c1-4-26-20-12-11-18(15-21(20)27-5-2)28(24,25)23-14-13-22(3)16-19(23)17-9-7-6-8-10-17;/h6-12,15,19H,4-5,13-14,16H2,1-3H3;1H.
What are the key properties of 1-(3,4-diethoxyphenyl)sulfonyl-4-methyl-2-phenylpiperazine;hydrochloride?
1-(3,4-diethoxyphenyl)sulfonyl-4-methyl-2-phenylpiperazine;hydrochloride has a molecular weight of 440.99 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)sulfonyl-4-methyl-2-phenylpiperazine;hydrochloride is sourced from PubChem (CID 55386395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).