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'}

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

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Related Compounds

3-amino-N-[2-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]prop-2-enamide
CID 178026985
3-[1-(4-cyclopentylpiperazin-1-yl)ethyl]phenol
CID 82979909
1-[1-[4-(benzenesulfonyl)phenyl]ethyl]-4-cyclohexylpiperazine
CID 15392110
1-cyclohexyl-4-[2,2,2-trifluoro-1-[4-(4-methoxyphenyl)sulfinylphenyl]ethyl]piperazine
CID 10299489
2-chloropyrimidine;4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenol;2-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenoxy]pyrimidine
CID 162194222
6-(aminomethyl)-3-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]-1,3-benzoxazol-2-one
CID 178026868
6-(3-propan-2-ylphenoxy)hexan-1-ol
CID 103867881
2-[3-(benzenesulfinyl)phenoxy]ethanol;pyrrolidine
CID 143667234
3-[3-(1-piperidin-1-ylethyl)phenoxy]propan-1-amine
CID 20567191
N'-acetyl-5-[3-(1-pyrrolidin-1-ylethyl)phenoxy]pentanehydrazide
CID 70532703
5-[(1R)-2-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 178027236
1-(4-cyclopentylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 110741288

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).