[4-[methyl-[3-(6-methylsulfonyloxyhexoxy)propyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C27H41NO7S3 — CID 87286053

IUPAC[4-[methyl-[3-(6-methylsulfonyloxyhexoxy)propyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCN(CCCOCCCCCCOS(C)(=O)=O)C1CCC(OC(=O)C(O)(c2cccs2)c2cccs2)CC1
InChIInChI=1S/C27H41NO7S3/c1-28(16-9-18-33-17-5-3-4-6-19-34-38(2,31)32)22-12-14-23(15-13-22)35-26(29)27(30,24-10-7-20-36-24)25-11-8-21-37-25/h7-8,10-11,20-23,30H,3-6,9,12-19H2,1-2H3
InChIKeyXFEGHARWJGBBIN-UHFFFAOYSA-N
MW587.83 g/mol
LogP4.78
Rot. Bonds17

About [4-[methyl-[3-(6-methylsulfonyloxyhexoxy)propyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[4-[methyl-[3-(6-methylsulfonyloxyhexoxy)propyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 87286053) has the molecular formula C27H41NO7S3 and a molecular weight of 587.83 g/mol. Its IUPAC name is [4-[methyl-[3-(6-methylsulfonyloxyhexoxy)propyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name[4-[methyl-[3-(6-methylsulfonyloxyhexoxy)propyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID87286053
Molecular FormulaC27H41NO7S3
Molecular Weight587.83 g/mol
Exact Mass587.20
IUPAC Name[4-[methyl-[3-(6-methylsulfonyloxyhexoxy)propyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCN(CCCOCCCCCCOS(C)(=O)=O)C1CCC(OC(=O)C(O)(c2cccs2)c2cccs2)CC1
InChIInChI=1S/C27H41NO7S3/c1-28(16-9-18-33-17-5-3-4-6-19-34-38(2,31)32)22-12-14-23(15-13-22)35-26(29)27(30,24-10-7-20-36-24)25-11-8-21-37-25/h7-8,10-11,20-23,30H,3-6,9,12-19H2,1-2H3
InChIKeyXFEGHARWJGBBIN-UHFFFAOYSA-N
XLogP4.78
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.83
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[methyl-[3-(6-methylsulfonyloxyhexoxy)propyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[methyl-[3-(6-methylsulfonyloxyhexoxy)propyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of [4-[methyl-[3-(6-methylsulfonyloxyhexoxy)propyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 87286053) is [4-[methyl-[3-(6-methylsulfonyloxyhexoxy)propyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for [4-[methyl-[3-(6-methylsulfonyloxyhexoxy)propyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for [4-[methyl-[3-(6-methylsulfonyloxyhexoxy)propyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is CN(CCCOCCCCCCOS(C)(=O)=O)C1CCC(OC(=O)C(O)(c2cccs2)c2cccs2)CC1.
What is the InChIKey of [4-[methyl-[3-(6-methylsulfonyloxyhexoxy)propyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is XFEGHARWJGBBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO7S3/c1-28(16-9-18-33-17-5-3-4-6-19-34-38(2,31)32)22-12-14-23(15-13-22)35-26(29)27(30,24-10-7-20-36-24)25-11-8-21-37-25/h7-8,10-11,20-23,30H,3-6,9,12-19H2,1-2H3.
What are the key properties of [4-[methyl-[3-(6-methylsulfonyloxyhexoxy)propyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
[4-[methyl-[3-(6-methylsulfonyloxyhexoxy)propyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 587.83 g/mol, XLogP of 4.78, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-[3-(6-methylsulfonyloxyhexoxy)propyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 87286053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).