2,6-dimethyl-6-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine

C22H35NO3S — CID 142475317

IUPAC2,6-dimethyl-6-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine
SMILESCC(C)=CC(CC(C)(C)c1ccc(S(C)(=O)=O)cc1)NCC1CCOCC1
InChIInChI=1S/C22H35NO3S/c1-17(2)14-20(23-16-18-10-12-26-13-11-18)15-22(3,4)19-6-8-21(9-7-19)27(5,24)25/h6-9,14,18,20,23H,10-13,15-16H2,1-5H3
InChIKeyJXLPZLXTDSUAFI-UHFFFAOYSA-N
MW393.59 g/mol
LogP4.11
Rot. Bonds8

About 2,6-dimethyl-6-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine

2,6-dimethyl-6-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine (PubChem CID 142475317) has the molecular formula C22H35NO3S and a molecular weight of 393.59 g/mol. Its IUPAC name is 2,6-dimethyl-6-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine.

Molecular Properties

Compound Name2,6-dimethyl-6-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine
PubChem CID142475317
Molecular FormulaC22H35NO3S
Molecular Weight393.59 g/mol
Exact Mass393.23
IUPAC Name2,6-dimethyl-6-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine
SMILESCC(C)=CC(CC(C)(C)c1ccc(S(C)(=O)=O)cc1)NCC1CCOCC1
InChIInChI=1S/C22H35NO3S/c1-17(2)14-20(23-16-18-10-12-26-13-11-18)15-22(3,4)19-6-8-21(9-7-19)27(5,24)25/h6-9,14,18,20,23H,10-13,15-16H2,1-5H3
InChIKeyJXLPZLXTDSUAFI-UHFFFAOYSA-N
XLogP4.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.59
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-6-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine?
The IUPAC name of 2,6-dimethyl-6-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine (CID 142475317) is 2,6-dimethyl-6-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine.
What is the SMILES notation for 2,6-dimethyl-6-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine?
The canonical SMILES for 2,6-dimethyl-6-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine is CC(C)=CC(CC(C)(C)c1ccc(S(C)(=O)=O)cc1)NCC1CCOCC1.
What is the InChIKey of 2,6-dimethyl-6-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine?
The InChIKey is JXLPZLXTDSUAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3S/c1-17(2)14-20(23-16-18-10-12-26-13-11-18)15-22(3,4)19-6-8-21(9-7-19)27(5,24)25/h6-9,14,18,20,23H,10-13,15-16H2,1-5H3.
What are the key properties of 2,6-dimethyl-6-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine?
2,6-dimethyl-6-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine has a molecular weight of 393.59 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-6-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine is sourced from PubChem (CID 142475317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).