2-[4-[[benzyl(ethyl)amino]methyl]phenyl]sulfanyl-7-sulfinamoyloxy-3,4-dihydro-1H-isoquinoline

C25H29N3O2S2 — CID 144791961

IUPAC2-[4-[[benzyl(ethyl)amino]methyl]phenyl]sulfanyl-7-sulfinamoyloxy-3,4-dihydro-1H-isoquinoline
SMILESCCN(Cc1ccccc1)Cc1ccc(SN2CCc3ccc(OS(N)=O)cc3C2)cc1
InChIInChI=1S/C25H29N3O2S2/c1-2-27(17-20-6-4-3-5-7-20)18-21-8-12-25(13-9-21)31-28-15-14-22-10-11-24(30-32(26)29)16-23(22)19-28/h3-13,16H,2,14-15,17-19,26H2,1H3
InChIKeyXJXFZBURHLUJNS-UHFFFAOYSA-N
MW467.66 g/mol
LogP4.69
Rot. Bonds9

About 2-[4-[[benzyl(ethyl)amino]methyl]phenyl]sulfanyl-7-sulfinamoyloxy-3,4-dihydro-1H-isoquinoline

2-[4-[[benzyl(ethyl)amino]methyl]phenyl]sulfanyl-7-sulfinamoyloxy-3,4-dihydro-1H-isoquinoline (PubChem CID 144791961) has the molecular formula C25H29N3O2S2 and a molecular weight of 467.66 g/mol. Its IUPAC name is 2-[4-[[benzyl(ethyl)amino]methyl]phenyl]sulfanyl-7-sulfinamoyloxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[4-[[benzyl(ethyl)amino]methyl]phenyl]sulfanyl-7-sulfinamoyloxy-3,4-dihydro-1H-isoquinoline
PubChem CID144791961
Molecular FormulaC25H29N3O2S2
Molecular Weight467.66 g/mol
Exact Mass467.17
IUPAC Name2-[4-[[benzyl(ethyl)amino]methyl]phenyl]sulfanyl-7-sulfinamoyloxy-3,4-dihydro-1H-isoquinoline
SMILESCCN(Cc1ccccc1)Cc1ccc(SN2CCc3ccc(OS(N)=O)cc3C2)cc1
InChIInChI=1S/C25H29N3O2S2/c1-2-27(17-20-6-4-3-5-7-20)18-21-8-12-25(13-9-21)31-28-15-14-22-10-11-24(30-32(26)29)16-23(22)19-28/h3-13,16H,2,14-15,17-19,26H2,1H3
InChIKeyXJXFZBURHLUJNS-UHFFFAOYSA-N
XLogP4.69
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.66
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[benzyl(ethyl)amino]methyl]phenyl]sulfanyl-7-sulfinamoyloxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[4-[[benzyl(ethyl)amino]methyl]phenyl]sulfanyl-7-sulfinamoyloxy-3,4-dihydro-1H-isoquinoline (CID 144791961) is 2-[4-[[benzyl(ethyl)amino]methyl]phenyl]sulfanyl-7-sulfinamoyloxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[4-[[benzyl(ethyl)amino]methyl]phenyl]sulfanyl-7-sulfinamoyloxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[4-[[benzyl(ethyl)amino]methyl]phenyl]sulfanyl-7-sulfinamoyloxy-3,4-dihydro-1H-isoquinoline is CCN(Cc1ccccc1)Cc1ccc(SN2CCc3ccc(OS(N)=O)cc3C2)cc1.
What is the InChIKey of 2-[4-[[benzyl(ethyl)amino]methyl]phenyl]sulfanyl-7-sulfinamoyloxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is XJXFZBURHLUJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S2/c1-2-27(17-20-6-4-3-5-7-20)18-21-8-12-25(13-9-21)31-28-15-14-22-10-11-24(30-32(26)29)16-23(22)19-28/h3-13,16H,2,14-15,17-19,26H2,1H3.
What are the key properties of 2-[4-[[benzyl(ethyl)amino]methyl]phenyl]sulfanyl-7-sulfinamoyloxy-3,4-dihydro-1H-isoquinoline?
2-[4-[[benzyl(ethyl)amino]methyl]phenyl]sulfanyl-7-sulfinamoyloxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 467.66 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[benzyl(ethyl)amino]methyl]phenyl]sulfanyl-7-sulfinamoyloxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 144791961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).