1-(2-methoxy-5-methylphenyl)sulfonylazepane

C14H21NO3S — CID 775522

IUPAC1-(2-methoxy-5-methylphenyl)sulfonylazepane
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C14H21NO3S/c1-12-7-8-13(18-2)14(11-12)19(16,17)15-9-5-3-4-6-10-15/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyRXSJOLXGIDFDQP-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.57
Rot. Bonds3

About 1-(2-methoxy-5-methylphenyl)sulfonylazepane

1-(2-methoxy-5-methylphenyl)sulfonylazepane (PubChem CID 775522) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)sulfonylazepane.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)sulfonylazepane
PubChem CID775522
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name1-(2-methoxy-5-methylphenyl)sulfonylazepane
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C14H21NO3S/c1-12-7-8-13(18-2)14(11-12)19(16,17)15-9-5-3-4-6-10-15/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyRXSJOLXGIDFDQP-UHFFFAOYSA-N
XLogP2.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)sulfonylazepane?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)sulfonylazepane (CID 775522) is 1-(2-methoxy-5-methylphenyl)sulfonylazepane.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)sulfonylazepane?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)sulfonylazepane is COc1ccc(C)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)sulfonylazepane?
The InChIKey is RXSJOLXGIDFDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-12-7-8-13(18-2)14(11-12)19(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-methoxy-5-methylphenyl)sulfonylazepane?
1-(2-methoxy-5-methylphenyl)sulfonylazepane has a molecular weight of 283.39 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)sulfonylazepane is sourced from PubChem (CID 775522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).