1-(4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine;hydrochloride

C21H29ClN2O3S — CID 146051612

IUPAC1-(4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine;hydrochloride
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3ccc(CC(C)C)cc3)CC2)cc1.Cl
InChIInChI=1S/C21H28N2O3S.ClH/c1-17(2)16-18-4-10-21(11-5-18)27(24,25)23-14-12-22(13-15-23)19-6-8-20(26-3)9-7-19;/h4-11,17H,12-16H2,1-3H3;1H
InChIKeyKIABJHOMGOZVBG-UHFFFAOYSA-N
MW424.99 g/mol
LogP3.83
Rot. Bonds6

About 1-(4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine;hydrochloride

1-(4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine;hydrochloride (PubChem CID 146051612) has the molecular formula C21H29ClN2O3S and a molecular weight of 424.99 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine;hydrochloride
PubChem CID146051612
Molecular FormulaC21H29ClN2O3S
Molecular Weight424.99 g/mol
Exact Mass424.16
IUPAC Name1-(4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine;hydrochloride
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3ccc(CC(C)C)cc3)CC2)cc1.Cl
InChIInChI=1S/C21H28N2O3S.ClH/c1-17(2)16-18-4-10-21(11-5-18)27(24,25)23-14-12-22(13-15-23)19-6-8-20(26-3)9-7-19;/h4-11,17H,12-16H2,1-3H3;1H
InChIKeyKIABJHOMGOZVBG-UHFFFAOYSA-N
XLogP3.83
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.99
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 1168311
1-[4-(2-methylpropyl)phenyl]sulfonyl-4-(4-nitrophenyl)piperazine
CID 2942834
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
1-(4-ethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1306330
1-(4-chlorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1160819
1-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazine
CID 1166949
1-(4-ethylphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684101
1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidine
CID 778269
1-(3,4-dimethylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 2478081
1-(4-ethylphenyl)-4-(4-ethylphenyl)sulfonylpiperazine
CID 113075945
N-[(4-methoxyphenyl)methyl]-4-methyl-1-[4-(2-methylpropyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 52999363
1-(4-tert-butylphenyl)sulfonyl-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine
CID 19684674

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine;hydrochloride?
The IUPAC name of 1-(4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine;hydrochloride (CID 146051612) is 1-(4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine;hydrochloride.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine;hydrochloride?
The canonical SMILES for 1-(4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine;hydrochloride is COc1ccc(N2CCN(S(=O)(=O)c3ccc(CC(C)C)cc3)CC2)cc1.Cl.
What is the InChIKey of 1-(4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine;hydrochloride?
The InChIKey is KIABJHOMGOZVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S.ClH/c1-17(2)16-18-4-10-21(11-5-18)27(24,25)23-14-12-22(13-15-23)19-6-8-20(26-3)9-7-19;/h4-11,17H,12-16H2,1-3H3;1H.
What are the key properties of 1-(4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine;hydrochloride?
1-(4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine;hydrochloride has a molecular weight of 424.99 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine;hydrochloride is sourced from PubChem (CID 146051612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).