3-methyl-1-piperazin-1-yl-3-(4-propylsulfonylphenoxy)butan-2-ol

C18H30N2O4S — CID 139639260

IUPAC3-methyl-1-piperazin-1-yl-3-(4-propylsulfonylphenoxy)butan-2-ol
SMILESCCCS(=O)(=O)c1ccc(OC(C)(C)C(O)CN2CCNCC2)cc1
InChIInChI=1S/C18H30N2O4S/c1-4-13-25(22,23)16-7-5-15(6-8-16)24-18(2,3)17(21)14-20-11-9-19-10-12-20/h5-8,17,19,21H,4,9-14H2,1-3H3
InChIKeyCCGVNNULFHBMBQ-UHFFFAOYSA-N
MW370.52 g/mol
LogP1.29
Rot. Bonds8

About 3-methyl-1-piperazin-1-yl-3-(4-propylsulfonylphenoxy)butan-2-ol

3-methyl-1-piperazin-1-yl-3-(4-propylsulfonylphenoxy)butan-2-ol (PubChem CID 139639260) has the molecular formula C18H30N2O4S and a molecular weight of 370.52 g/mol. Its IUPAC name is 3-methyl-1-piperazin-1-yl-3-(4-propylsulfonylphenoxy)butan-2-ol.

Molecular Properties

Compound Name3-methyl-1-piperazin-1-yl-3-(4-propylsulfonylphenoxy)butan-2-ol
PubChem CID139639260
Molecular FormulaC18H30N2O4S
Molecular Weight370.52 g/mol
Exact Mass370.19
IUPAC Name3-methyl-1-piperazin-1-yl-3-(4-propylsulfonylphenoxy)butan-2-ol
SMILESCCCS(=O)(=O)c1ccc(OC(C)(C)C(O)CN2CCNCC2)cc1
InChIInChI=1S/C18H30N2O4S/c1-4-13-25(22,23)16-7-5-15(6-8-16)24-18(2,3)17(21)14-20-11-9-19-10-12-20/h5-8,17,19,21H,4,9-14H2,1-3H3
InChIKeyCCGVNNULFHBMBQ-UHFFFAOYSA-N
XLogP1.29
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-3-(4-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol
CID 139638534
3-methyl-3-(4-pentylsulfinylphenoxy)-1-piperazin-1-ylbutan-2-ol
CID 139638935
methyl 4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinate
CID 139638744
N-tert-butyl-4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinamide
CID 139639253
3-methyl-3-(3-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol
CID 139639352
1-(4-propylsulfonylphenyl)piperazine
CID 7148681
N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxyphenyl]propane-1-sulfonamide
CID 139638801
4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxy-N-ethylbenzenesulfonamide
CID 139639042
3,3-dimethyl-1-(4-propylsulfonylphenyl)butan-2-ol
CID 63200994
4-propylsulfonylbenzenesulfonic acid
CID 163962227
1-piperazin-1-yl-3-(4-propoxyphenoxy)propan-2-ol
CID 65449830
4-[4-[4-(2,6-dioxo-3-propylpyrimidin-4-yl)piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzonitrile
CID 139639233

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-piperazin-1-yl-3-(4-propylsulfonylphenoxy)butan-2-ol?
The IUPAC name of 3-methyl-1-piperazin-1-yl-3-(4-propylsulfonylphenoxy)butan-2-ol (CID 139639260) is 3-methyl-1-piperazin-1-yl-3-(4-propylsulfonylphenoxy)butan-2-ol.
What is the SMILES notation for 3-methyl-1-piperazin-1-yl-3-(4-propylsulfonylphenoxy)butan-2-ol?
The canonical SMILES for 3-methyl-1-piperazin-1-yl-3-(4-propylsulfonylphenoxy)butan-2-ol is CCCS(=O)(=O)c1ccc(OC(C)(C)C(O)CN2CCNCC2)cc1.
What is the InChIKey of 3-methyl-1-piperazin-1-yl-3-(4-propylsulfonylphenoxy)butan-2-ol?
The InChIKey is CCGVNNULFHBMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O4S/c1-4-13-25(22,23)16-7-5-15(6-8-16)24-18(2,3)17(21)14-20-11-9-19-10-12-20/h5-8,17,19,21H,4,9-14H2,1-3H3.
What are the key properties of 3-methyl-1-piperazin-1-yl-3-(4-propylsulfonylphenoxy)butan-2-ol?
3-methyl-1-piperazin-1-yl-3-(4-propylsulfonylphenoxy)butan-2-ol has a molecular weight of 370.52 g/mol, XLogP of 1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-piperazin-1-yl-3-(4-propylsulfonylphenoxy)butan-2-ol is sourced from PubChem (CID 139639260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).