methyl 4-(azepan-1-ylsulfonyl)benzoate

C14H19NO4S — CID 648590

IUPACmethyl 4-(azepan-1-ylsulfonyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C14H19NO4S/c1-19-14(16)12-6-8-13(9-7-12)20(17,18)15-10-4-2-3-5-11-15/h6-9H,2-5,10-11H2,1H3
InChIKeyXDWJYVHTQKNGQP-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.04
Rot. Bonds3

About methyl 4-(azepan-1-ylsulfonyl)benzoate

methyl 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 648590) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID648590
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl 4-(azepan-1-ylsulfonyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C14H19NO4S/c1-19-14(16)12-6-8-13(9-7-12)20(17,18)15-10-4-2-3-5-11-15/h6-9H,2-5,10-11H2,1H3
InChIKeyXDWJYVHTQKNGQP-UHFFFAOYSA-N
XLogP2.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of methyl 4-(azepan-1-ylsulfonyl)benzoate (CID 648590) is methyl 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for methyl 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for methyl 4-(azepan-1-ylsulfonyl)benzoate is COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of methyl 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is XDWJYVHTQKNGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-19-14(16)12-6-8-13(9-7-12)20(17,18)15-10-4-2-3-5-11-15/h6-9H,2-5,10-11H2,1H3.
What are the key properties of methyl 4-(azepan-1-ylsulfonyl)benzoate?
methyl 4-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 297.38 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 648590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).