N-[2-(4-methylsulfonylphenyl)ethyl]-N'-(2-pyridin-3-ylethyl)hexane-1,6-diamine

C22H33N3O2S — CID 12049901

IUPACN-[2-(4-methylsulfonylphenyl)ethyl]-N'-(2-pyridin-3-ylethyl)hexane-1,6-diamine
SMILESCS(=O)(=O)c1ccc(CCNCCCCCCNCCc2cccnc2)cc1
InChIInChI=1S/C22H33N3O2S/c1-28(26,27)22-10-8-20(9-11-22)12-17-23-14-4-2-3-5-15-24-18-13-21-7-6-16-25-19-21/h6-11,16,19,23-24H,2-5,12-15,17-18H2,1H3
InChIKeyASWXZDROVNDMIN-UHFFFAOYSA-N
MW403.59 g/mol
LogP3.01
Rot. Bonds14

About N-[2-(4-methylsulfonylphenyl)ethyl]-N'-(2-pyridin-3-ylethyl)hexane-1,6-diamine

N-[2-(4-methylsulfonylphenyl)ethyl]-N'-(2-pyridin-3-ylethyl)hexane-1,6-diamine (PubChem CID 12049901) has the molecular formula C22H33N3O2S and a molecular weight of 403.59 g/mol. Its IUPAC name is N-[2-(4-methylsulfonylphenyl)ethyl]-N'-(2-pyridin-3-ylethyl)hexane-1,6-diamine.

Molecular Properties

Compound NameN-[2-(4-methylsulfonylphenyl)ethyl]-N'-(2-pyridin-3-ylethyl)hexane-1,6-diamine
PubChem CID12049901
Molecular FormulaC22H33N3O2S
Molecular Weight403.59 g/mol
Exact Mass403.23
IUPAC NameN-[2-(4-methylsulfonylphenyl)ethyl]-N'-(2-pyridin-3-ylethyl)hexane-1,6-diamine
SMILESCS(=O)(=O)c1ccc(CCNCCCCCCNCCc2cccnc2)cc1
InChIInChI=1S/C22H33N3O2S/c1-28(26,27)22-10-8-20(9-11-22)12-17-23-14-4-2-3-5-15-24-18-13-21-7-6-16-25-19-21/h6-11,16,19,23-24H,2-5,12-15,17-18H2,1H3
InChIKeyASWXZDROVNDMIN-UHFFFAOYSA-N
XLogP3.01
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.59
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylsulfonylphenyl)ethyl]-N'-(2-pyridin-3-ylethyl)hexane-1,6-diamine?
The IUPAC name of N-[2-(4-methylsulfonylphenyl)ethyl]-N'-(2-pyridin-3-ylethyl)hexane-1,6-diamine (CID 12049901) is N-[2-(4-methylsulfonylphenyl)ethyl]-N'-(2-pyridin-3-ylethyl)hexane-1,6-diamine.
What is the SMILES notation for N-[2-(4-methylsulfonylphenyl)ethyl]-N'-(2-pyridin-3-ylethyl)hexane-1,6-diamine?
The canonical SMILES for N-[2-(4-methylsulfonylphenyl)ethyl]-N'-(2-pyridin-3-ylethyl)hexane-1,6-diamine is CS(=O)(=O)c1ccc(CCNCCCCCCNCCc2cccnc2)cc1.
What is the InChIKey of N-[2-(4-methylsulfonylphenyl)ethyl]-N'-(2-pyridin-3-ylethyl)hexane-1,6-diamine?
The InChIKey is ASWXZDROVNDMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2S/c1-28(26,27)22-10-8-20(9-11-22)12-17-23-14-4-2-3-5-15-24-18-13-21-7-6-16-25-19-21/h6-11,16,19,23-24H,2-5,12-15,17-18H2,1H3.
What are the key properties of N-[2-(4-methylsulfonylphenyl)ethyl]-N'-(2-pyridin-3-ylethyl)hexane-1,6-diamine?
N-[2-(4-methylsulfonylphenyl)ethyl]-N'-(2-pyridin-3-ylethyl)hexane-1,6-diamine has a molecular weight of 403.59 g/mol, XLogP of 3.01, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylsulfonylphenyl)ethyl]-N'-(2-pyridin-3-ylethyl)hexane-1,6-diamine is sourced from PubChem (CID 12049901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).