[4-[4-[4-(2-ethylhexoxy)phenyl]sulfonylpiperazin-1-yl]phenyl]iminoazanium

C24H35N4O3S+ — CID 20746861

IUPAC[4-[4-[4-(2-ethylhexoxy)phenyl]sulfonylpiperazin-1-yl]phenyl]iminoazanium
SMILESCCCCC(CC)COc1ccc(S(=O)(=O)N2CCN(c3ccc(N=[NH2+])cc3)CC2)cc1
InChIInChI=1S/C24H34N4O3S/c1-3-5-6-20(4-2)19-31-23-11-13-24(14-12-23)32(29,30)28-17-15-27(16-18-28)22-9-7-21(26-25)8-10-22/h7-14,20,25H,3-6,15-19H2,1-2H3/p+1
InChIKeySCTHZNYRESHRLA-UHFFFAOYSA-O
MW459.64 g/mol
LogP3.64
Rot. Bonds11

About [4-[4-[4-(2-ethylhexoxy)phenyl]sulfonylpiperazin-1-yl]phenyl]iminoazanium

[4-[4-[4-(2-ethylhexoxy)phenyl]sulfonylpiperazin-1-yl]phenyl]iminoazanium (PubChem CID 20746861) has the molecular formula C24H35N4O3S+ and a molecular weight of 459.64 g/mol. Its IUPAC name is [4-[4-[4-(2-ethylhexoxy)phenyl]sulfonylpiperazin-1-yl]phenyl]iminoazanium.

Molecular Properties

Compound Name[4-[4-[4-(2-ethylhexoxy)phenyl]sulfonylpiperazin-1-yl]phenyl]iminoazanium
PubChem CID20746861
Molecular FormulaC24H35N4O3S+
Molecular Weight459.64 g/mol
Exact Mass459.24
IUPAC Name[4-[4-[4-(2-ethylhexoxy)phenyl]sulfonylpiperazin-1-yl]phenyl]iminoazanium
SMILESCCCCC(CC)COc1ccc(S(=O)(=O)N2CCN(c3ccc(N=[NH2+])cc3)CC2)cc1
InChIInChI=1S/C24H34N4O3S/c1-3-5-6-20(4-2)19-31-23-11-13-24(14-12-23)32(29,30)28-17-15-27(16-18-28)22-9-7-21(26-25)8-10-22/h7-14,20,25H,3-6,15-19H2,1-2H3/p+1
InChIKeySCTHZNYRESHRLA-UHFFFAOYSA-O
XLogP3.64
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[4-(2-ethylhexoxy)phenyl]sulfonylpiperazin-1-yl]phenyl]diazene
CID 20746862
1-[4-(2-propylhexoxy)phenyl]piperidine
CID 18724549
1-(4-ethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1306330
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
1-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]pyridin-4-one
CID 102504669
1-(4-ethylphenyl)-4-(4-ethylphenyl)sulfonylpiperazine
CID 113075945
(4-butoxyphenyl)-[4-[4-[4-[(4-butoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
CID 139387004
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 35203146
1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 1168311
ethyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenoxy]acetate
CID 3153448
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
4-[6-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]pyridazin-4-yl]morpholine
CID 91968904

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(2-ethylhexoxy)phenyl]sulfonylpiperazin-1-yl]phenyl]iminoazanium?
The IUPAC name of [4-[4-[4-(2-ethylhexoxy)phenyl]sulfonylpiperazin-1-yl]phenyl]iminoazanium (CID 20746861) is [4-[4-[4-(2-ethylhexoxy)phenyl]sulfonylpiperazin-1-yl]phenyl]iminoazanium.
What is the SMILES notation for [4-[4-[4-(2-ethylhexoxy)phenyl]sulfonylpiperazin-1-yl]phenyl]iminoazanium?
The canonical SMILES for [4-[4-[4-(2-ethylhexoxy)phenyl]sulfonylpiperazin-1-yl]phenyl]iminoazanium is CCCCC(CC)COc1ccc(S(=O)(=O)N2CCN(c3ccc(N=[NH2+])cc3)CC2)cc1.
What is the InChIKey of [4-[4-[4-(2-ethylhexoxy)phenyl]sulfonylpiperazin-1-yl]phenyl]iminoazanium?
The InChIKey is SCTHZNYRESHRLA-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H34N4O3S/c1-3-5-6-20(4-2)19-31-23-11-13-24(14-12-23)32(29,30)28-17-15-27(16-18-28)22-9-7-21(26-25)8-10-22/h7-14,20,25H,3-6,15-19H2,1-2H3/p+1.
What are the key properties of [4-[4-[4-(2-ethylhexoxy)phenyl]sulfonylpiperazin-1-yl]phenyl]iminoazanium?
[4-[4-[4-(2-ethylhexoxy)phenyl]sulfonylpiperazin-1-yl]phenyl]iminoazanium has a molecular weight of 459.64 g/mol, XLogP of 3.64, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(2-ethylhexoxy)phenyl]sulfonylpiperazin-1-yl]phenyl]iminoazanium is sourced from PubChem (CID 20746861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).