2-[(tert-butylsulfanylamino)-[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4,5-dichlorophenol

C19H30Cl2N2O2S — CID 156723212

IUPAC2-[(tert-butylsulfanylamino)-[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4,5-dichlorophenol
SMILESCOCCN1CCC(C(NSC(C)(C)C)c2cc(Cl)c(Cl)cc2O)CC1
InChIInChI=1S/C19H30Cl2N2O2S/c1-19(2,3)26-22-18(14-11-15(20)16(21)12-17(14)24)13-5-7-23(8-6-13)9-10-25-4/h11-13,18,22,24H,5-10H2,1-4H3
InChIKeyOHODBQYKZXPGFI-UHFFFAOYSA-N
MW421.43 g/mol
LogP5.13
Rot. Bonds7

About 2-[(tert-butylsulfanylamino)-[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4,5-dichlorophenol

2-[(tert-butylsulfanylamino)-[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4,5-dichlorophenol (PubChem CID 156723212) has the molecular formula C19H30Cl2N2O2S and a molecular weight of 421.43 g/mol. Its IUPAC name is 2-[(tert-butylsulfanylamino)-[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4,5-dichlorophenol.

Molecular Properties

Compound Name2-[(tert-butylsulfanylamino)-[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4,5-dichlorophenol
PubChem CID156723212
Molecular FormulaC19H30Cl2N2O2S
Molecular Weight421.43 g/mol
Exact Mass420.14
IUPAC Name2-[(tert-butylsulfanylamino)-[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4,5-dichlorophenol
SMILESCOCCN1CCC(C(NSC(C)(C)C)c2cc(Cl)c(Cl)cc2O)CC1
InChIInChI=1S/C19H30Cl2N2O2S/c1-19(2,3)26-22-18(14-11-15(20)16(21)12-17(14)24)13-5-7-23(8-6-13)9-10-25-4/h11-13,18,22,24H,5-10H2,1-4H3
InChIKeyOHODBQYKZXPGFI-UHFFFAOYSA-N
XLogP5.13
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.43
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(tert-butylsulfanylamino)-[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4,5-dichlorophenol?
The IUPAC name of 2-[(tert-butylsulfanylamino)-[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4,5-dichlorophenol (CID 156723212) is 2-[(tert-butylsulfanylamino)-[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4,5-dichlorophenol.
What is the SMILES notation for 2-[(tert-butylsulfanylamino)-[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4,5-dichlorophenol?
The canonical SMILES for 2-[(tert-butylsulfanylamino)-[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4,5-dichlorophenol is COCCN1CCC(C(NSC(C)(C)C)c2cc(Cl)c(Cl)cc2O)CC1.
What is the InChIKey of 2-[(tert-butylsulfanylamino)-[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4,5-dichlorophenol?
The InChIKey is OHODBQYKZXPGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30Cl2N2O2S/c1-19(2,3)26-22-18(14-11-15(20)16(21)12-17(14)24)13-5-7-23(8-6-13)9-10-25-4/h11-13,18,22,24H,5-10H2,1-4H3.
What are the key properties of 2-[(tert-butylsulfanylamino)-[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4,5-dichlorophenol?
2-[(tert-butylsulfanylamino)-[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4,5-dichlorophenol has a molecular weight of 421.43 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(tert-butylsulfanylamino)-[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4,5-dichlorophenol is sourced from PubChem (CID 156723212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).