[[4-(1-ethoxyethoxy)phenyl]-dipyridin-2-yl-λ4-sulfanyl] 4-methylbenzenesulfonate

C27H28N2O5S2 — CID 57201672

IUPAC[[4-(1-ethoxyethoxy)phenyl]-dipyridin-2-yl-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCCOC(C)Oc1ccc(S(OS(=O)(=O)c2ccc(C)cc2)(c2ccccn2)c2ccccn2)cc1
InChIInChI=1S/C27H28N2O5S2/c1-4-32-22(3)33-23-13-17-24(18-14-23)35(26-9-5-7-19-28-26,27-10-6-8-20-29-27)34-36(30,31)25-15-11-21(2)12-16-25/h5-20,22H,4H2,1-3H3
InChIKeyAARHJSJNLRODGI-UHFFFAOYSA-N
MW524.66 g/mol
LogP6.15
Rot. Bonds10

About [[4-(1-ethoxyethoxy)phenyl]-dipyridin-2-yl-λ4-sulfanyl] 4-methylbenzenesulfonate

[[4-(1-ethoxyethoxy)phenyl]-dipyridin-2-yl-λ4-sulfanyl] 4-methylbenzenesulfonate (PubChem CID 57201672) has the molecular formula C27H28N2O5S2 and a molecular weight of 524.66 g/mol. Its IUPAC name is [[4-(1-ethoxyethoxy)phenyl]-dipyridin-2-yl-λ4-sulfanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[4-(1-ethoxyethoxy)phenyl]-dipyridin-2-yl-λ4-sulfanyl] 4-methylbenzenesulfonate
PubChem CID57201672
Molecular FormulaC27H28N2O5S2
Molecular Weight524.66 g/mol
Exact Mass524.14
IUPAC Name[[4-(1-ethoxyethoxy)phenyl]-dipyridin-2-yl-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCCOC(C)Oc1ccc(S(OS(=O)(=O)c2ccc(C)cc2)(c2ccccn2)c2ccccn2)cc1
InChIInChI=1S/C27H28N2O5S2/c1-4-32-22(3)33-23-13-17-24(18-14-23)35(26-9-5-7-19-28-26,27-10-6-8-20-29-27)34-36(30,31)25-15-11-21(2)12-16-25/h5-20,22H,4H2,1-3H3
InChIKeyAARHJSJNLRODGI-UHFFFAOYSA-N
XLogP6.15
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [[4-(1-ethoxyethoxy)phenyl]-dipyridin-2-yl-λ4-sulfanyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-bis(1-ethoxyethoxy)benzene
CID 10934047
[bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
CID 57143725
[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 15475942
[4-(1-ethoxyethoxy)phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate
CID 22290350
[phenyl-bis(3-triethylsilyloxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate
CID 139709037
4-methyl-N-[(1R)-1-pyridin-2-ylethyl]benzenesulfonamide
CID 40664770
N-[(1S)-1-(4-methylphenyl)ethyl]pyridine-2-sulfonamide
CID 101377414
pyridin-2-yl 4-ethoxybenzenesulfonate
CID 2139779
bis[4-(1-ethoxyethoxy)phenyl]-phenylsulfanium
CID 18945784
1-(1-butoxyethoxy)-4-methylbenzene
CID 91451977
[bis(4-fluorophenyl)-(4-methoxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate
CID 139997928
4-fluorobenzenesulfonate;tris[4-(1-ethoxyethoxy)phenyl]sulfanium
CID 18945711

Frequently Asked Questions

What is the IUPAC name of [[4-(1-ethoxyethoxy)phenyl]-dipyridin-2-yl-λ4-sulfanyl] 4-methylbenzenesulfonate?
The IUPAC name of [[4-(1-ethoxyethoxy)phenyl]-dipyridin-2-yl-λ4-sulfanyl] 4-methylbenzenesulfonate (CID 57201672) is [[4-(1-ethoxyethoxy)phenyl]-dipyridin-2-yl-λ4-sulfanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [[4-(1-ethoxyethoxy)phenyl]-dipyridin-2-yl-λ4-sulfanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [[4-(1-ethoxyethoxy)phenyl]-dipyridin-2-yl-λ4-sulfanyl] 4-methylbenzenesulfonate is CCOC(C)Oc1ccc(S(OS(=O)(=O)c2ccc(C)cc2)(c2ccccn2)c2ccccn2)cc1.
What is the InChIKey of [[4-(1-ethoxyethoxy)phenyl]-dipyridin-2-yl-λ4-sulfanyl] 4-methylbenzenesulfonate?
The InChIKey is AARHJSJNLRODGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S2/c1-4-32-22(3)33-23-13-17-24(18-14-23)35(26-9-5-7-19-28-26,27-10-6-8-20-29-27)34-36(30,31)25-15-11-21(2)12-16-25/h5-20,22H,4H2,1-3H3.
What are the key properties of [[4-(1-ethoxyethoxy)phenyl]-dipyridin-2-yl-λ4-sulfanyl] 4-methylbenzenesulfonate?
[[4-(1-ethoxyethoxy)phenyl]-dipyridin-2-yl-λ4-sulfanyl] 4-methylbenzenesulfonate has a molecular weight of 524.66 g/mol, XLogP of 6.15, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(1-ethoxyethoxy)phenyl]-dipyridin-2-yl-λ4-sulfanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 57201672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).