1-[4-(butoxysulfinylamino)-2-[(dimethylamino)methyl]phenoxy]naphthalene

C23H28N2O3S — CID 59897910

IUPAC1-[4-(butoxysulfinylamino)-2-[(dimethylamino)methyl]phenoxy]naphthalene
SMILESCCCCOS(=O)Nc1ccc(Oc2cccc3ccccc23)c(CN(C)C)c1
InChIInChI=1S/C23H28N2O3S/c1-4-5-15-27-29(26)24-20-13-14-22(19(16-20)17-25(2)3)28-23-12-8-10-18-9-6-7-11-21(18)23/h6-14,16,24H,4-5,15,17H2,1-3H3
InChIKeyZIFPFLOQGIRQLA-UHFFFAOYSA-N
MW412.56 g/mol
LogP5.50
Rot. Bonds10

About 1-[4-(butoxysulfinylamino)-2-[(dimethylamino)methyl]phenoxy]naphthalene

1-[4-(butoxysulfinylamino)-2-[(dimethylamino)methyl]phenoxy]naphthalene (PubChem CID 59897910) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-[4-(butoxysulfinylamino)-2-[(dimethylamino)methyl]phenoxy]naphthalene.

Molecular Properties

Compound Name1-[4-(butoxysulfinylamino)-2-[(dimethylamino)methyl]phenoxy]naphthalene
PubChem CID59897910
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name1-[4-(butoxysulfinylamino)-2-[(dimethylamino)methyl]phenoxy]naphthalene
SMILESCCCCOS(=O)Nc1ccc(Oc2cccc3ccccc23)c(CN(C)C)c1
InChIInChI=1S/C23H28N2O3S/c1-4-5-15-27-29(26)24-20-13-14-22(19(16-20)17-25(2)3)28-23-12-8-10-18-9-6-7-11-21(18)23/h6-14,16,24H,4-5,15,17H2,1-3H3
InChIKeyZIFPFLOQGIRQLA-UHFFFAOYSA-N
XLogP5.50
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(methylperoxysulfinylamino)phenoxy]naphthalene
CID 59897977
1-(2-ethylphenoxy)naphthalene
CID 154158015
1-butoxynaphthalene
CID 13262700
1-butoxynaphthalene;pentane-1,5-diol
CID 67747662
2-butoxy-1-(4-butoxyphenyl)sulfinamoyloxy-4-methylbenzene
CID 20682023
1-(3,5-dichloro-4-hydroxyphenyl)sulfinamoyloxynaphthalene
CID 18684374
butyl naphthalen-1-yl sulfate
CID 154488689
N',N'-dimethyl-N-(3-naphthalen-1-yloxypropyl)propane-1,3-diamine
CID 2182334
methyl N-hexoxysulfinyl-N-naphthalen-1-ylcarbamate
CID 23464810
4-naphthalen-1-yloxy-N-(propylsulfamoyl)aniline
CID 59962132
1-[4-(hydroxymethyl)-3-(sulfinoamino)phenoxy]naphthalene
CID 59962160
4-naphthalen-1-yloxynaphthalen-1-ol
CID 69008300

Frequently Asked Questions

What is the IUPAC name of 1-[4-(butoxysulfinylamino)-2-[(dimethylamino)methyl]phenoxy]naphthalene?
The IUPAC name of 1-[4-(butoxysulfinylamino)-2-[(dimethylamino)methyl]phenoxy]naphthalene (CID 59897910) is 1-[4-(butoxysulfinylamino)-2-[(dimethylamino)methyl]phenoxy]naphthalene.
What is the SMILES notation for 1-[4-(butoxysulfinylamino)-2-[(dimethylamino)methyl]phenoxy]naphthalene?
The canonical SMILES for 1-[4-(butoxysulfinylamino)-2-[(dimethylamino)methyl]phenoxy]naphthalene is CCCCOS(=O)Nc1ccc(Oc2cccc3ccccc23)c(CN(C)C)c1.
What is the InChIKey of 1-[4-(butoxysulfinylamino)-2-[(dimethylamino)methyl]phenoxy]naphthalene?
The InChIKey is ZIFPFLOQGIRQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-4-5-15-27-29(26)24-20-13-14-22(19(16-20)17-25(2)3)28-23-12-8-10-18-9-6-7-11-21(18)23/h6-14,16,24H,4-5,15,17H2,1-3H3.
What are the key properties of 1-[4-(butoxysulfinylamino)-2-[(dimethylamino)methyl]phenoxy]naphthalene?
1-[4-(butoxysulfinylamino)-2-[(dimethylamino)methyl]phenoxy]naphthalene has a molecular weight of 412.56 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(butoxysulfinylamino)-2-[(dimethylamino)methyl]phenoxy]naphthalene is sourced from PubChem (CID 59897910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).