1-[1-[2-[4-[bis(ethylsulfanyl)methyl]-2-methoxyphenoxy]ethyl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine

C25H38N2O4S3 — CID 176657625

IUPAC1-[1-[2-[4-[bis(ethylsulfanyl)methyl]-2-methoxyphenoxy]ethyl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine
SMILESCCSC(SCC)c1ccc(OCCC2(S(=O)(=O)N3CCNCC3)C=CC(C)=CC2)c(OC)c1
InChIInChI=1S/C25H38N2O4S3/c1-5-32-24(33-6-2)21-7-8-22(23(19-21)30-4)31-18-13-25(11-9-20(3)10-12-25)34(28,29)27-16-14-26-15-17-27/h7-11,19,24,26H,5-6,12-18H2,1-4H3
InChIKeyZNVFQKVJPOEGDD-UHFFFAOYSA-N
MW526.79 g/mol
LogP4.85
Rot. Bonds12

About 1-[1-[2-[4-[bis(ethylsulfanyl)methyl]-2-methoxyphenoxy]ethyl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine

1-[1-[2-[4-[bis(ethylsulfanyl)methyl]-2-methoxyphenoxy]ethyl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine (PubChem CID 176657625) has the molecular formula C25H38N2O4S3 and a molecular weight of 526.79 g/mol. Its IUPAC name is 1-[1-[2-[4-[bis(ethylsulfanyl)methyl]-2-methoxyphenoxy]ethyl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine.

Molecular Properties

Compound Name1-[1-[2-[4-[bis(ethylsulfanyl)methyl]-2-methoxyphenoxy]ethyl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine
PubChem CID176657625
Molecular FormulaC25H38N2O4S3
Molecular Weight526.79 g/mol
Exact Mass526.20
IUPAC Name1-[1-[2-[4-[bis(ethylsulfanyl)methyl]-2-methoxyphenoxy]ethyl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine
SMILESCCSC(SCC)c1ccc(OCCC2(S(=O)(=O)N3CCNCC3)C=CC(C)=CC2)c(OC)c1
InChIInChI=1S/C25H38N2O4S3/c1-5-32-24(33-6-2)21-7-8-22(23(19-21)30-4)31-18-13-25(11-9-20(3)10-12-25)34(28,29)27-16-14-26-15-17-27/h7-11,19,24,26H,5-6,12-18H2,1-4H3
InChIKeyZNVFQKVJPOEGDD-UHFFFAOYSA-N
XLogP4.85
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.79
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171273417
1-[(4-ethoxy-3-methoxyphenyl)-(2-methoxyphenyl)methyl]piperazine
CID 3635199
1-[(4-ethoxy-3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3804047
1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303982
1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperazine
CID 4618691
(E)-3-(3-methoxy-4-propoxyphenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 39306054
bis(4-butoxy-3-methoxyphenyl)methanol
CID 71114416
1-[(1R)-1-(3-methoxy-4-phenylmethoxyphenyl)pentyl]piperazine
CID 171308355
1-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]piperazine
CID 28798806
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189664
1-[(1S)-1-(3,4-dimethoxyphenyl)pentyl]piperazine;dihydrochloride
CID 171308662
1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazine
CID 28798624

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[4-[bis(ethylsulfanyl)methyl]-2-methoxyphenoxy]ethyl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine?
The IUPAC name of 1-[1-[2-[4-[bis(ethylsulfanyl)methyl]-2-methoxyphenoxy]ethyl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine (CID 176657625) is 1-[1-[2-[4-[bis(ethylsulfanyl)methyl]-2-methoxyphenoxy]ethyl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine.
What is the SMILES notation for 1-[1-[2-[4-[bis(ethylsulfanyl)methyl]-2-methoxyphenoxy]ethyl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine?
The canonical SMILES for 1-[1-[2-[4-[bis(ethylsulfanyl)methyl]-2-methoxyphenoxy]ethyl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine is CCSC(SCC)c1ccc(OCCC2(S(=O)(=O)N3CCNCC3)C=CC(C)=CC2)c(OC)c1.
What is the InChIKey of 1-[1-[2-[4-[bis(ethylsulfanyl)methyl]-2-methoxyphenoxy]ethyl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine?
The InChIKey is ZNVFQKVJPOEGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O4S3/c1-5-32-24(33-6-2)21-7-8-22(23(19-21)30-4)31-18-13-25(11-9-20(3)10-12-25)34(28,29)27-16-14-26-15-17-27/h7-11,19,24,26H,5-6,12-18H2,1-4H3.
What are the key properties of 1-[1-[2-[4-[bis(ethylsulfanyl)methyl]-2-methoxyphenoxy]ethyl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine?
1-[1-[2-[4-[bis(ethylsulfanyl)methyl]-2-methoxyphenoxy]ethyl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine has a molecular weight of 526.79 g/mol, XLogP of 4.85, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[4-[bis(ethylsulfanyl)methyl]-2-methoxyphenoxy]ethyl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine is sourced from PubChem (CID 176657625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).