N-tert-butyl-4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinamide

C19H33N3O3S — CID 139639253

IUPACN-tert-butyl-4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinamide
SMILESCC(C)(C)NS(=O)c1ccc(OC(C)(C)C(O)CN2CCNCC2)cc1
InChIInChI=1S/C19H33N3O3S/c1-18(2,3)21-26(24)16-8-6-15(7-9-16)25-19(4,5)17(23)14-22-12-10-20-11-13-22/h6-9,17,20-21,23H,10-14H2,1-5H3
InChIKeyWXJWPTKYKMPWLR-UHFFFAOYSA-N
MW383.56 g/mol
LogP1.52
Rot. Bonds7

About N-tert-butyl-4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinamide

N-tert-butyl-4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinamide (PubChem CID 139639253) has the molecular formula C19H33N3O3S and a molecular weight of 383.56 g/mol. Its IUPAC name is N-tert-butyl-4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinamide.

Molecular Properties

Compound NameN-tert-butyl-4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinamide
PubChem CID139639253
Molecular FormulaC19H33N3O3S
Molecular Weight383.56 g/mol
Exact Mass383.22
IUPAC NameN-tert-butyl-4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinamide
SMILESCC(C)(C)NS(=O)c1ccc(OC(C)(C)C(O)CN2CCNCC2)cc1
InChIInChI=1S/C19H33N3O3S/c1-18(2,3)21-26(24)16-8-6-15(7-9-16)25-19(4,5)17(23)14-22-12-10-20-11-13-22/h6-9,17,20-21,23H,10-14H2,1-5H3
InChIKeyWXJWPTKYKMPWLR-UHFFFAOYSA-N
XLogP1.52
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinate
CID 139638744
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
N-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]propanamide
CID 139638977
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-[3-methyl-3-(4-pentylsulfinylphenoxy)butyl]piperazine
CID 139638768
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]pentane-1-sulfinamide
CID 139638683
1-piperazin-1-yl-3-(4-propoxyphenoxy)propan-2-ol
CID 65449830
1-(4-chloro-3-ethylphenoxy)-3-piperazin-1-ylpropan-2-ol
CID 65448136
1-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]propan-1-one
CID 139638679

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinamide?
The IUPAC name of N-tert-butyl-4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinamide (CID 139639253) is N-tert-butyl-4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinamide.
What is the SMILES notation for N-tert-butyl-4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinamide?
The canonical SMILES for N-tert-butyl-4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinamide is CC(C)(C)NS(=O)c1ccc(OC(C)(C)C(O)CN2CCNCC2)cc1.
What is the InChIKey of N-tert-butyl-4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinamide?
The InChIKey is WXJWPTKYKMPWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O3S/c1-18(2,3)21-26(24)16-8-6-15(7-9-16)25-19(4,5)17(23)14-22-12-10-20-11-13-22/h6-9,17,20-21,23H,10-14H2,1-5H3.
What are the key properties of N-tert-butyl-4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinamide?
N-tert-butyl-4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinamide has a molecular weight of 383.56 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinamide is sourced from PubChem (CID 139639253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).