6-[hexyl-[2-(4-methylsulfonylphenoxy)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol

C25H36N2O5S — CID 67716485

IUPAC6-[hexyl-[2-(4-methylsulfonylphenoxy)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
SMILESCCCCCCN(NCCOc1ccc(S(C)(=O)=O)cc1)C1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C25H36N2O5S/c1-3-4-5-6-16-27(20-8-13-23-19(18-20)7-14-24(28)25(23)29)26-15-17-32-21-9-11-22(12-10-21)33(2,30)31/h7,9-12,14,20,26,28-29H,3-6,8,13,15-18H2,1-2H3
InChIKeyPYADITVXWPENSC-UHFFFAOYSA-N
MW476.64 g/mol
LogP3.82
Rot. Bonds12

About 6-[hexyl-[2-(4-methylsulfonylphenoxy)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol

6-[hexyl-[2-(4-methylsulfonylphenoxy)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol (PubChem CID 67716485) has the molecular formula C25H36N2O5S and a molecular weight of 476.64 g/mol. Its IUPAC name is 6-[hexyl-[2-(4-methylsulfonylphenoxy)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol.

Molecular Properties

Compound Name6-[hexyl-[2-(4-methylsulfonylphenoxy)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
PubChem CID67716485
Molecular FormulaC25H36N2O5S
Molecular Weight476.64 g/mol
Exact Mass476.23
IUPAC Name6-[hexyl-[2-(4-methylsulfonylphenoxy)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
SMILESCCCCCCN(NCCOc1ccc(S(C)(=O)=O)cc1)C1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C25H36N2O5S/c1-3-4-5-6-16-27(20-8-13-23-19(18-20)7-14-24(28)25(23)29)26-15-17-32-21-9-11-22(12-10-21)33(2,30)31/h7,9-12,14,20,26,28-29H,3-6,8,13,15-18H2,1-2H3
InChIKeyPYADITVXWPENSC-UHFFFAOYSA-N
XLogP3.82
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6S)-6-[6-[2-(4-methylsulfonylphenoxy)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrochloride
CID 22878041
6-[hexyl-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 67716996
(6S)-6-[2-butoxyethyl(propyl)amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 15228242
6-[6-[2-(3-methylsulfonylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22905967
1-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-hexyl-2-[3-(4-methoxyphenyl)propyl]hydrazine
CID 67716680
N-[2-(4-methylsulfonylphenoxy)ethyl]butan-1-amine
CID 62584720
6-[6-[2-[(3-methoxy-2-pyridinyl)oxy]ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;trihydrochloride
CID 18707438
(6S)-6-[6-[3-(4-hydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22877973
N-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexyl]-2-(2-methoxyphenoxy)acetamide;hydrochloride
CID 70059089
6-[6-[3-(3,4-dihydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22906017
N-[2-(4-methylsulfonylphenoxy)ethyl]propan-1-amine
CID 43807211
N-ethyl-3-(4-methylsulfonylphenoxy)propan-1-amine
CID 43807218

Frequently Asked Questions

What is the IUPAC name of 6-[hexyl-[2-(4-methylsulfonylphenoxy)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
The IUPAC name of 6-[hexyl-[2-(4-methylsulfonylphenoxy)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol (CID 67716485) is 6-[hexyl-[2-(4-methylsulfonylphenoxy)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol.
What is the SMILES notation for 6-[hexyl-[2-(4-methylsulfonylphenoxy)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
The canonical SMILES for 6-[hexyl-[2-(4-methylsulfonylphenoxy)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol is CCCCCCN(NCCOc1ccc(S(C)(=O)=O)cc1)C1CCc2c(ccc(O)c2O)C1.
What is the InChIKey of 6-[hexyl-[2-(4-methylsulfonylphenoxy)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
The InChIKey is PYADITVXWPENSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O5S/c1-3-4-5-6-16-27(20-8-13-23-19(18-20)7-14-24(28)25(23)29)26-15-17-32-21-9-11-22(12-10-21)33(2,30)31/h7,9-12,14,20,26,28-29H,3-6,8,13,15-18H2,1-2H3.
What are the key properties of 6-[hexyl-[2-(4-methylsulfonylphenoxy)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
6-[hexyl-[2-(4-methylsulfonylphenoxy)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol has a molecular weight of 476.64 g/mol, XLogP of 3.82, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hexyl-[2-(4-methylsulfonylphenoxy)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol is sourced from PubChem (CID 67716485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).