N-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]pentane-1-sulfinamide

C20H35N3O2S — CID 139638761

IUPACN-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]pentane-1-sulfinamide
SMILESCCCCCS(=O)Nc1ccc(OC(C)(C)CCN2CCNCC2)cc1
InChIInChI=1S/C20H35N3O2S/c1-4-5-6-17-26(24)22-18-7-9-19(10-8-18)25-20(2,3)11-14-23-15-12-21-13-16-23/h7-10,21-22H,4-6,11-17H2,1-3H3
InChIKeyPMRSBIKSGLTWMP-UHFFFAOYSA-N
MW381.59 g/mol
LogP3.41
Rot. Bonds11

About N-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]pentane-1-sulfinamide

N-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]pentane-1-sulfinamide (PubChem CID 139638761) has the molecular formula C20H35N3O2S and a molecular weight of 381.59 g/mol. Its IUPAC name is N-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]pentane-1-sulfinamide.

Molecular Properties

Compound NameN-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]pentane-1-sulfinamide
PubChem CID139638761
Molecular FormulaC20H35N3O2S
Molecular Weight381.59 g/mol
Exact Mass381.24
IUPAC NameN-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]pentane-1-sulfinamide
SMILESCCCCCS(=O)Nc1ccc(OC(C)(C)CCN2CCNCC2)cc1
InChIInChI=1S/C20H35N3O2S/c1-4-5-6-17-26(24)22-18-7-9-19(10-8-18)25-20(2,3)11-14-23-15-12-21-13-16-23/h7-10,21-22H,4-6,11-17H2,1-3H3
InChIKeyPMRSBIKSGLTWMP-UHFFFAOYSA-N
XLogP3.41
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.59
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-methyl-3-(4-pentylsulfinylphenoxy)butyl]piperazine
CID 139638768
N-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]propanamide
CID 139638977
1-[3-(4-chlorophenoxy)-3-methylbutyl]piperazine
CID 139639269
1-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]propan-1-one
CID 139638679
tert-butyl 4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzoate
CID 139638894
3-methyl-3-(4-pentylsulfinylphenoxy)-1-piperazin-1-ylbutan-2-ol
CID 139638935
1-[3-methyl-3-(3-nitrophenoxy)butyl]piperazine
CID 139638766
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
N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxyphenyl]heptanamide
CID 139639021
4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-N-pentylbenzenesulfonamide
CID 139639148
1-tricosylpiperazine
CID 130183651
N-[4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]ethanesulfinamide
CID 139638530

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]pentane-1-sulfinamide?
The IUPAC name of N-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]pentane-1-sulfinamide (CID 139638761) is N-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]pentane-1-sulfinamide.
What is the SMILES notation for N-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]pentane-1-sulfinamide?
The canonical SMILES for N-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]pentane-1-sulfinamide is CCCCCS(=O)Nc1ccc(OC(C)(C)CCN2CCNCC2)cc1.
What is the InChIKey of N-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]pentane-1-sulfinamide?
The InChIKey is PMRSBIKSGLTWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2S/c1-4-5-6-17-26(24)22-18-7-9-19(10-8-18)25-20(2,3)11-14-23-15-12-21-13-16-23/h7-10,21-22H,4-6,11-17H2,1-3H3.
What are the key properties of N-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]pentane-1-sulfinamide?
N-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]pentane-1-sulfinamide has a molecular weight of 381.59 g/mol, XLogP of 3.41, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]pentane-1-sulfinamide is sourced from PubChem (CID 139638761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).