4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine;2-methylpropane-2-sulfinamide

C19H30Cl2N2O2S — CID 156723221

IUPAC4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine;2-methylpropane-2-sulfinamide
SMILESC=CCOc1cc(Cl)c(Cl)cc1CC1CCNCC1.CC(C)(C)S(N)=O
InChIInChI=1S/C15H19Cl2NO.C4H11NOS/c1-2-7-19-15-10-14(17)13(16)9-12(15)8-11-3-5-18-6-4-11;1-4(2,3)7(5)6/h2,9-11,18H,1,3-8H2;5H2,1-3H3
InChIKeyBZAIHTQYXZQGSV-UHFFFAOYSA-N
MW421.43 g/mol
LogP4.51
Rot. Bonds5

About 4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine;2-methylpropane-2-sulfinamide

4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine;2-methylpropane-2-sulfinamide (PubChem CID 156723221) has the molecular formula C19H30Cl2N2O2S and a molecular weight of 421.43 g/mol. Its IUPAC name is 4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine;2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine;2-methylpropane-2-sulfinamide
PubChem CID156723221
Molecular FormulaC19H30Cl2N2O2S
Molecular Weight421.43 g/mol
Exact Mass420.14
IUPAC Name4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine;2-methylpropane-2-sulfinamide
SMILESC=CCOc1cc(Cl)c(Cl)cc1CC1CCNCC1.CC(C)(C)S(N)=O
InChIInChI=1S/C15H19Cl2NO.C4H11NOS/c1-2-7-19-15-10-14(17)13(16)9-12(15)8-11-3-5-18-6-4-11;1-4(2,3)7(5)6/h2,9-11,18H,1,3-8H2;5H2,1-3H3
InChIKeyBZAIHTQYXZQGSV-UHFFFAOYSA-N
XLogP4.51
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine;2-methylpropane-2-sulfinamide?
The IUPAC name of 4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine;2-methylpropane-2-sulfinamide (CID 156723221) is 4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine;2-methylpropane-2-sulfinamide.
What is the SMILES notation for 4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine;2-methylpropane-2-sulfinamide?
The canonical SMILES for 4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine;2-methylpropane-2-sulfinamide is C=CCOc1cc(Cl)c(Cl)cc1CC1CCNCC1.CC(C)(C)S(N)=O.
What is the InChIKey of 4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine;2-methylpropane-2-sulfinamide?
The InChIKey is BZAIHTQYXZQGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO.C4H11NOS/c1-2-7-19-15-10-14(17)13(16)9-12(15)8-11-3-5-18-6-4-11;1-4(2,3)7(5)6/h2,9-11,18H,1,3-8H2;5H2,1-3H3.
What are the key properties of 4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine;2-methylpropane-2-sulfinamide?
4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine;2-methylpropane-2-sulfinamide has a molecular weight of 421.43 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine;2-methylpropane-2-sulfinamide is sourced from PubChem (CID 156723221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).