6-[6-[2-(3-methylsulfonylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol

C28H42N2O4S — CID 22905967

IUPAC6-[6-[2-(3-methylsulfonylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
SMILESCCCN(CCCCCCNCCc1cccc(S(C)(=O)=O)c1)C1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C28H42N2O4S/c1-3-18-30(24-12-13-26-23(21-24)11-14-27(31)28(26)32)19-7-5-4-6-16-29-17-15-22-9-8-10-25(20-22)35(2,33)34/h8-11,14,20,24,29,31-32H,3-7,12-13,15-19,21H2,1-2H3
InChIKeyARLGJOWHEVPIJA-UHFFFAOYSA-N
MW502.72 g/mol
LogP4.46
Rot. Bonds14

About 6-[6-[2-(3-methylsulfonylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol

6-[6-[2-(3-methylsulfonylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol (PubChem CID 22905967) has the molecular formula C28H42N2O4S and a molecular weight of 502.72 g/mol. Its IUPAC name is 6-[6-[2-(3-methylsulfonylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol.

Molecular Properties

Compound Name6-[6-[2-(3-methylsulfonylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
PubChem CID22905967
Molecular FormulaC28H42N2O4S
Molecular Weight502.72 g/mol
Exact Mass502.29
IUPAC Name6-[6-[2-(3-methylsulfonylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
SMILESCCCN(CCCCCCNCCc1cccc(S(C)(=O)=O)c1)C1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C28H42N2O4S/c1-3-18-30(24-12-13-26-23(21-24)11-14-27(31)28(26)32)19-7-5-4-6-16-29-17-15-22-9-8-10-25(20-22)35(2,33)34/h8-11,14,20,24,29,31-32H,3-7,12-13,15-19,21H2,1-2H3
InChIKeyARLGJOWHEVPIJA-UHFFFAOYSA-N
XLogP4.46
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.72
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[2-(3-methylsulfonylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
The IUPAC name of 6-[6-[2-(3-methylsulfonylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol (CID 22905967) is 6-[6-[2-(3-methylsulfonylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol.
What is the SMILES notation for 6-[6-[2-(3-methylsulfonylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
The canonical SMILES for 6-[6-[2-(3-methylsulfonylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol is CCCN(CCCCCCNCCc1cccc(S(C)(=O)=O)c1)C1CCc2c(ccc(O)c2O)C1.
What is the InChIKey of 6-[6-[2-(3-methylsulfonylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
The InChIKey is ARLGJOWHEVPIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O4S/c1-3-18-30(24-12-13-26-23(21-24)11-14-27(31)28(26)32)19-7-5-4-6-16-29-17-15-22-9-8-10-25(20-22)35(2,33)34/h8-11,14,20,24,29,31-32H,3-7,12-13,15-19,21H2,1-2H3.
What are the key properties of 6-[6-[2-(3-methylsulfonylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
6-[6-[2-(3-methylsulfonylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol has a molecular weight of 502.72 g/mol, XLogP of 4.46, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[2-(3-methylsulfonylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol is sourced from PubChem (CID 22905967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).