6-[2-(2-hydroxypropoxy)phenoxy]-1-(4-phenylpiperazin-1-yl)hexan-1-one;N-propan-2-ylmethanesulfonamide

C29H45N3O6S — CID 20535147

IUPAC6-[2-(2-hydroxypropoxy)phenoxy]-1-(4-phenylpiperazin-1-yl)hexan-1-one;N-propan-2-ylmethanesulfonamide
SMILESCC(C)NS(C)(=O)=O.CC(O)COc1ccccc1OCCCCCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H34N2O4.C4H11NO2S/c1-21(28)20-31-24-13-8-7-12-23(24)30-19-9-3-6-14-25(29)27-17-15-26(16-18-27)22-10-4-2-5-11-22;1-4(2)5-8(3,6)7/h2,4-5,7-8,10-13,21,28H,3,6,9,14-20H2,1H3;4-5H,1-3H3
InChIKeyOYMDWWSYYGYOBK-UHFFFAOYSA-N
MW563.76 g/mol
LogP3.68
Rot. Bonds13

About 6-[2-(2-hydroxypropoxy)phenoxy]-1-(4-phenylpiperazin-1-yl)hexan-1-one;N-propan-2-ylmethanesulfonamide

6-[2-(2-hydroxypropoxy)phenoxy]-1-(4-phenylpiperazin-1-yl)hexan-1-one;N-propan-2-ylmethanesulfonamide (PubChem CID 20535147) has the molecular formula C29H45N3O6S and a molecular weight of 563.76 g/mol. Its IUPAC name is 6-[2-(2-hydroxypropoxy)phenoxy]-1-(4-phenylpiperazin-1-yl)hexan-1-one;N-propan-2-ylmethanesulfonamide.

Molecular Properties

Compound Name6-[2-(2-hydroxypropoxy)phenoxy]-1-(4-phenylpiperazin-1-yl)hexan-1-one;N-propan-2-ylmethanesulfonamide
PubChem CID20535147
Molecular FormulaC29H45N3O6S
Molecular Weight563.76 g/mol
Exact Mass563.30
IUPAC Name6-[2-(2-hydroxypropoxy)phenoxy]-1-(4-phenylpiperazin-1-yl)hexan-1-one;N-propan-2-ylmethanesulfonamide
SMILESCC(C)NS(C)(=O)=O.CC(O)COc1ccccc1OCCCCCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H34N2O4.C4H11NO2S/c1-21(28)20-31-24-13-8-7-12-23(24)30-19-9-3-6-14-25(29)27-17-15-26(16-18-27)22-10-4-2-5-11-22;1-4(2)5-8(3,6)7/h2,4-5,7-8,10-13,21,28H,3,6,9,14-20H2,1H3;4-5H,1-3H3
InChIKeyOYMDWWSYYGYOBK-UHFFFAOYSA-N
XLogP3.68
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.76
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[2-(2-hydroxypropoxy)phenoxy]-1-(4-phenylpiperazin-1-yl)hexan-1-one;N-propan-2-ylmethanesulfonamide with MolForge

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Related Compounds

1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599
(E)-but-2-enedioic acid;(2S)-1-[2-[6-(4-phenylpiperazin-1-yl)hexoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 12941102
N-(2-ethoxyphenyl)-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]methanesulfonamide
CID 53286864
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
4-[2-[2-(methanesulfonamido)propoxy]phenyl]piperazine-1-carboxylic acid
CID 18436761
7-amino-1-(4-phenylpiperazin-1-yl)heptan-1-one;dihydrochloride
CID 119826823
1-(4-methylsulfonylpiperazin-1-yl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione
CID 29136351
1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one
CID 110873769
2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]benzamide
CID 142630847
2-(2-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 823385
1-[(2S)-1-methoxypropan-2-yl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea
CID 95284102

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-hydroxypropoxy)phenoxy]-1-(4-phenylpiperazin-1-yl)hexan-1-one;N-propan-2-ylmethanesulfonamide?
The IUPAC name of 6-[2-(2-hydroxypropoxy)phenoxy]-1-(4-phenylpiperazin-1-yl)hexan-1-one;N-propan-2-ylmethanesulfonamide (CID 20535147) is 6-[2-(2-hydroxypropoxy)phenoxy]-1-(4-phenylpiperazin-1-yl)hexan-1-one;N-propan-2-ylmethanesulfonamide.
What is the SMILES notation for 6-[2-(2-hydroxypropoxy)phenoxy]-1-(4-phenylpiperazin-1-yl)hexan-1-one;N-propan-2-ylmethanesulfonamide?
The canonical SMILES for 6-[2-(2-hydroxypropoxy)phenoxy]-1-(4-phenylpiperazin-1-yl)hexan-1-one;N-propan-2-ylmethanesulfonamide is CC(C)NS(C)(=O)=O.CC(O)COc1ccccc1OCCCCCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 6-[2-(2-hydroxypropoxy)phenoxy]-1-(4-phenylpiperazin-1-yl)hexan-1-one;N-propan-2-ylmethanesulfonamide?
The InChIKey is OYMDWWSYYGYOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4.C4H11NO2S/c1-21(28)20-31-24-13-8-7-12-23(24)30-19-9-3-6-14-25(29)27-17-15-26(16-18-27)22-10-4-2-5-11-22;1-4(2)5-8(3,6)7/h2,4-5,7-8,10-13,21,28H,3,6,9,14-20H2,1H3;4-5H,1-3H3.
What are the key properties of 6-[2-(2-hydroxypropoxy)phenoxy]-1-(4-phenylpiperazin-1-yl)hexan-1-one;N-propan-2-ylmethanesulfonamide?
6-[2-(2-hydroxypropoxy)phenoxy]-1-(4-phenylpiperazin-1-yl)hexan-1-one;N-propan-2-ylmethanesulfonamide has a molecular weight of 563.76 g/mol, XLogP of 3.68, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-hydroxypropoxy)phenoxy]-1-(4-phenylpiperazin-1-yl)hexan-1-one;N-propan-2-ylmethanesulfonamide is sourced from PubChem (CID 20535147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).