N-[4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride

C25H39Cl2N3O4S — CID 67716938

IUPACN-[4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride
SMILESCS(=O)(=O)Nc1ccc(CCNCCCCCCC2c3ccc(O)c(O)c3CCC2N)cc1.Cl.Cl
InChIInChI=1S/C25H37N3O4S.2ClH/c1-33(31,32)28-19-9-7-18(8-10-19)15-17-27-16-5-3-2-4-6-21-20-12-14-24(29)25(30)22(20)11-13-23(21)26;;/h7-10,12,14,21,23,27-30H,2-6,11,13,15-17,26H2,1H3;2*1H
InChIKeyOCYBIDQOXDVNLH-UHFFFAOYSA-N
MW548.58 g/mol
LogP4.45
Rot. Bonds12

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

N-[4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride (PubChem CID 67716938) has the molecular formula C25H39Cl2N3O4S and a molecular weight of 548.58 g/mol. Its IUPAC name is N-[4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride
PubChem CID67716938
Molecular FormulaC25H39Cl2N3O4S
Molecular Weight548.58 g/mol
Exact Mass547.20
IUPAC NameN-[4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride
SMILESCS(=O)(=O)Nc1ccc(CCNCCCCCCC2c3ccc(O)c(O)c3CCC2N)cc1.Cl.Cl
InChIInChI=1S/C25H37N3O4S.2ClH/c1-33(31,32)28-19-9-7-18(8-10-19)15-17-27-16-5-3-2-4-6-21-20-12-14-24(29)25(30)22(20)11-13-23(21)26;;/h7-10,12,14,21,23,27-30H,2-6,11,13,15-17,26H2,1H3;2*1H
InChIKeyOCYBIDQOXDVNLH-UHFFFAOYSA-N
XLogP4.45
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.58
LogP ≤ 54.45
H-Bond Donors ≤ 55
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 N-[4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride?
The IUPAC name of N-[4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride (CID 67716938) is N-[4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride.
What is the SMILES notation for N-[4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride?
The canonical SMILES for N-[4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride is CS(=O)(=O)Nc1ccc(CCNCCCCCCC2c3ccc(O)c(O)c3CCC2N)cc1.Cl.Cl.
What is the InChIKey of N-[4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride?
The InChIKey is OCYBIDQOXDVNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4S.2ClH/c1-33(31,32)28-19-9-7-18(8-10-19)15-17-27-16-5-3-2-4-6-21-20-12-14-24(29)25(30)22(20)11-13-23(21)26;;/h7-10,12,14,21,23,27-30H,2-6,11,13,15-17,26H2,1H3;2*1H.
What are the key properties of N-[4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride?
N-[4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride has a molecular weight of 548.58 g/mol, XLogP of 4.45, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride is sourced from PubChem (CID 67716938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).