5-(azepan-1-ylsulfonyl)naphthalene-2-carbaldehyde

C17H19NO3S — CID 145480328

IUPAC5-(azepan-1-ylsulfonyl)naphthalene-2-carbaldehyde
SMILESO=Cc1ccc2c(S(=O)(=O)N3CCCCCC3)cccc2c1
InChIInChI=1S/C17H19NO3S/c19-13-14-8-9-16-15(12-14)6-5-7-17(16)22(20,21)18-10-3-1-2-4-11-18/h5-9,12-13H,1-4,10-11H2
InChIKeyJWIBUEMNTSWLSM-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.22
Rot. Bonds3

About 5-(azepan-1-ylsulfonyl)naphthalene-2-carbaldehyde

5-(azepan-1-ylsulfonyl)naphthalene-2-carbaldehyde (PubChem CID 145480328) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)naphthalene-2-carbaldehyde.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)naphthalene-2-carbaldehyde
PubChem CID145480328
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name5-(azepan-1-ylsulfonyl)naphthalene-2-carbaldehyde
SMILESO=Cc1ccc2c(S(=O)(=O)N3CCCCCC3)cccc2c1
InChIInChI=1S/C17H19NO3S/c19-13-14-8-9-16-15(12-14)6-5-7-17(16)22(20,21)18-10-3-1-2-4-11-18/h5-9,12-13H,1-4,10-11H2
InChIKeyJWIBUEMNTSWLSM-UHFFFAOYSA-N
XLogP3.22
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)naphthalene-2-carbaldehyde?
The IUPAC name of 5-(azepan-1-ylsulfonyl)naphthalene-2-carbaldehyde (CID 145480328) is 5-(azepan-1-ylsulfonyl)naphthalene-2-carbaldehyde.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)naphthalene-2-carbaldehyde?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)naphthalene-2-carbaldehyde is O=Cc1ccc2c(S(=O)(=O)N3CCCCCC3)cccc2c1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)naphthalene-2-carbaldehyde?
The InChIKey is JWIBUEMNTSWLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c19-13-14-8-9-16-15(12-14)6-5-7-17(16)22(20,21)18-10-3-1-2-4-11-18/h5-9,12-13H,1-4,10-11H2.
What are the key properties of 5-(azepan-1-ylsulfonyl)naphthalene-2-carbaldehyde?
5-(azepan-1-ylsulfonyl)naphthalene-2-carbaldehyde has a molecular weight of 317.41 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)naphthalene-2-carbaldehyde is sourced from PubChem (CID 145480328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).