N-[4-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]phenyl]methanesulfonamide

C25H37N3O4S — CID 67716754

IUPACN-[4-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]phenyl]methanesulfonamide
SMILESCCCCCCN(NCCc1ccc(NS(C)(=O)=O)cc1)C1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C25H37N3O4S/c1-3-4-5-6-17-28(22-12-13-23-20(18-22)9-14-24(29)25(23)30)26-16-15-19-7-10-21(11-8-19)27-33(2,31)32/h7-11,14,22,26-27,29-30H,3-6,12-13,15-18H2,1-2H3
InChIKeyRLMDZNDKXKCEJM-UHFFFAOYSA-N
MW475.66 g/mol
LogP3.96
Rot. Bonds12

About N-[4-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]phenyl]methanesulfonamide

N-[4-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]phenyl]methanesulfonamide (PubChem CID 67716754) has the molecular formula C25H37N3O4S and a molecular weight of 475.66 g/mol. Its IUPAC name is N-[4-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]phenyl]methanesulfonamide
PubChem CID67716754
Molecular FormulaC25H37N3O4S
Molecular Weight475.66 g/mol
Exact Mass475.25
IUPAC NameN-[4-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]phenyl]methanesulfonamide
SMILESCCCCCCN(NCCc1ccc(NS(C)(=O)=O)cc1)C1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C25H37N3O4S/c1-3-4-5-6-17-28(22-12-13-23-20(18-22)9-14-24(29)25(23)30)26-16-15-19-7-10-21(11-8-19)27-33(2,31)32/h7-11,14,22,26-27,29-30H,3-6,12-13,15-18H2,1-2H3
InChIKeyRLMDZNDKXKCEJM-UHFFFAOYSA-N
XLogP3.96
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 53.96
H-Bond Donors ≤ 54
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[hexyl-[2-(4-hydroxy-3-nitrophenyl)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 67716619
6-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide
CID 67716739
6-[hexyl-[2-(4-methylsulfonylphenoxy)ethylamino]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 67716485
N-[4-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]phenyl]acetamide
CID 22906044
[4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenyl]urea;dihydrochloride
CID 22878028
6-[6-[2-(3-methylsulfonylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22905967
(6S)-6-[6-[2-(4-aminophenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22877949
N-[4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride
CID 67716938
6-[6-[3-(3,4-dihydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22906017
(6S)-6-[6-[2-(3-chloro-4-hydroxyphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrobromide
CID 22878008
5-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 22877927
(6S)-6-[6-[2-(4-methylsulfonylphenoxy)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrochloride
CID 22878041

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]phenyl]methanesulfonamide (CID 67716754) is N-[4-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]phenyl]methanesulfonamide is CCCCCCN(NCCc1ccc(NS(C)(=O)=O)cc1)C1CCc2c(ccc(O)c2O)C1.
What is the InChIKey of N-[4-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]phenyl]methanesulfonamide?
The InChIKey is RLMDZNDKXKCEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4S/c1-3-4-5-6-17-28(22-12-13-23-20(18-22)9-14-24(29)25(23)30)26-16-15-19-7-10-21(11-8-19)27-33(2,31)32/h7-11,14,22,26-27,29-30H,3-6,12-13,15-18H2,1-2H3.
What are the key properties of N-[4-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]phenyl]methanesulfonamide?
N-[4-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]phenyl]methanesulfonamide has a molecular weight of 475.66 g/mol, XLogP of 3.96, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 67716754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).