1-(2,5-dimethoxyphenyl)sulfonylazepane

C14H21NO4S — CID 654671

IUPAC1-(2,5-dimethoxyphenyl)sulfonylazepane
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C14H21NO4S/c1-18-12-7-8-13(19-2)14(11-12)20(16,17)15-9-5-3-4-6-10-15/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyHSAJGADWBPFQPE-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.27
Rot. Bonds4

About 1-(2,5-dimethoxyphenyl)sulfonylazepane

1-(2,5-dimethoxyphenyl)sulfonylazepane (PubChem CID 654671) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)sulfonylazepane.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)sulfonylazepane
PubChem CID654671
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name1-(2,5-dimethoxyphenyl)sulfonylazepane
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C14H21NO4S/c1-18-12-7-8-13(19-2)14(11-12)20(16,17)15-9-5-3-4-6-10-15/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyHSAJGADWBPFQPE-UHFFFAOYSA-N
XLogP2.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)sulfonylazepane?
The IUPAC name of 1-(2,5-dimethoxyphenyl)sulfonylazepane (CID 654671) is 1-(2,5-dimethoxyphenyl)sulfonylazepane.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)sulfonylazepane?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)sulfonylazepane is COc1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)sulfonylazepane?
The InChIKey is HSAJGADWBPFQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-18-12-7-8-13(19-2)14(11-12)20(16,17)15-9-5-3-4-6-10-15/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)sulfonylazepane?
1-(2,5-dimethoxyphenyl)sulfonylazepane has a molecular weight of 299.39 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)sulfonylazepane is sourced from PubChem (CID 654671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).