6-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfinylphenoxy]hexan-1-ol

C30H44N2O3S — CID 178027169

IUPAC6-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfinylphenoxy]hexan-1-ol
SMILESCC(c1ccc(S(=O)c2cccc(OCCCCCCO)c2)cc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C30H44N2O3S/c1-25(31-18-20-32(21-19-31)27-10-5-4-6-11-27)26-14-16-29(17-15-26)36(34)30-13-9-12-28(24-30)35-23-8-3-2-7-22-33/h9,12-17,24-25,27,33H,2-8,10-11,18-23H2,1H3
InChIKeyKGVJGSCTGVYJQH-UHFFFAOYSA-N
MW512.76 g/mol
LogP5.80
Rot. Bonds12

About 6-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfinylphenoxy]hexan-1-ol

6-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfinylphenoxy]hexan-1-ol (PubChem CID 178027169) has the molecular formula C30H44N2O3S and a molecular weight of 512.76 g/mol. Its IUPAC name is 6-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfinylphenoxy]hexan-1-ol.

Molecular Properties

Compound Name6-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfinylphenoxy]hexan-1-ol
PubChem CID178027169
Molecular FormulaC30H44N2O3S
Molecular Weight512.76 g/mol
Exact Mass512.31
IUPAC Name6-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfinylphenoxy]hexan-1-ol
SMILESCC(c1ccc(S(=O)c2cccc(OCCCCCCO)c2)cc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C30H44N2O3S/c1-25(31-18-20-32(21-19-31)27-10-5-4-6-11-27)26-14-16-29(17-15-26)36(34)30-13-9-12-28(24-30)35-23-8-3-2-7-22-33/h9,12-17,24-25,27,33H,2-8,10-11,18-23H2,1H3
InChIKeyKGVJGSCTGVYJQH-UHFFFAOYSA-N
XLogP5.80
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.76
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfinylphenoxy]hexan-1-ol?
The IUPAC name of 6-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfinylphenoxy]hexan-1-ol (CID 178027169) is 6-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfinylphenoxy]hexan-1-ol.
What is the SMILES notation for 6-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfinylphenoxy]hexan-1-ol?
The canonical SMILES for 6-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfinylphenoxy]hexan-1-ol is CC(c1ccc(S(=O)c2cccc(OCCCCCCO)c2)cc1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 6-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfinylphenoxy]hexan-1-ol?
The InChIKey is KGVJGSCTGVYJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O3S/c1-25(31-18-20-32(21-19-31)27-10-5-4-6-11-27)26-14-16-29(17-15-26)36(34)30-13-9-12-28(24-30)35-23-8-3-2-7-22-33/h9,12-17,24-25,27,33H,2-8,10-11,18-23H2,1H3.
What are the key properties of 6-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfinylphenoxy]hexan-1-ol?
6-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfinylphenoxy]hexan-1-ol has a molecular weight of 512.76 g/mol, XLogP of 5.80, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfinylphenoxy]hexan-1-ol is sourced from PubChem (CID 178027169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).