methyl 4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinate

C16H26N2O4S — CID 139638744

IUPACmethyl 4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinate
SMILESCOS(=O)c1ccc(OC(C)(C)C(O)CN2CCNCC2)cc1
InChIInChI=1S/C16H26N2O4S/c1-16(2,15(19)12-18-10-8-17-9-11-18)22-13-4-6-14(7-5-13)23(20)21-3/h4-7,15,17,19H,8-12H2,1-3H3
InChIKeyIKMPEAQNDJNVRM-UHFFFAOYSA-N
MW342.46 g/mol
LogP0.78
Rot. Bonds7

About methyl 4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinate

methyl 4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinate (PubChem CID 139638744) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is methyl 4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinate.

Molecular Properties

Compound Namemethyl 4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinate
PubChem CID139638744
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC Namemethyl 4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinate
SMILESCOS(=O)c1ccc(OC(C)(C)C(O)CN2CCNCC2)cc1
InChIInChI=1S/C16H26N2O4S/c1-16(2,15(19)12-18-10-8-17-9-11-18)22-13-4-6-14(7-5-13)23(20)21-3/h4-7,15,17,19H,8-12H2,1-3H3
InChIKeyIKMPEAQNDJNVRM-UHFFFAOYSA-N
XLogP0.78
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinamide
CID 139639253
3-methyl-3-(4-pentylsulfinylphenoxy)-1-piperazin-1-ylbutan-2-ol
CID 139638935
3-methyl-3-(4-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol
CID 139638534
3-methyl-1-piperazin-1-yl-3-(4-propylsulfonylphenoxy)butan-2-ol
CID 139639260
3-methyl-3-(3-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol
CID 139639352
1-[3-methyl-3-(4-pentylsulfinylphenoxy)butyl]piperazine
CID 139638768
tert-butyl 4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzoate
CID 139638894
4-[3-hydroxy-2-methyl-4-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]butan-2-yl]oxybenzonitrile
CID 139638987
1-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]propan-1-one
CID 139638679
4-[4-[4-(2,6-dioxo-3-propylpyrimidin-4-yl)piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzonitrile
CID 139639233
N-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]propanamide
CID 139638977
1-piperazin-1-yl-3-(4-propoxyphenoxy)propan-2-ol
CID 65449830

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinate?
The IUPAC name of methyl 4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinate (CID 139638744) is methyl 4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinate.
What is the SMILES notation for methyl 4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinate?
The canonical SMILES for methyl 4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinate is COS(=O)c1ccc(OC(C)(C)C(O)CN2CCNCC2)cc1.
What is the InChIKey of methyl 4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinate?
The InChIKey is IKMPEAQNDJNVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-16(2,15(19)12-18-10-8-17-9-11-18)22-13-4-6-14(7-5-13)23(20)21-3/h4-7,15,17,19H,8-12H2,1-3H3.
What are the key properties of methyl 4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinate?
methyl 4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinate has a molecular weight of 342.46 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinate is sourced from PubChem (CID 139638744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).