1-(4-pyridin-4-ylsulfonylphenyl)azepine

C17H14N2O2S — CID 174941940

IUPAC1-(4-pyridin-4-ylsulfonylphenyl)azepine
SMILESO=S(=O)(c1ccncc1)c1ccc(N2C=CC=CC=C2)cc1
InChIInChI=1S/C17H14N2O2S/c20-22(21,17-9-11-18-12-10-17)16-7-5-15(6-8-16)19-13-3-1-2-4-14-19/h1-14H
InChIKeyFWSDPVXNYIPVEZ-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.32
Rot. Bonds3

About 1-(4-pyridin-4-ylsulfonylphenyl)azepine

1-(4-pyridin-4-ylsulfonylphenyl)azepine (PubChem CID 174941940) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-(4-pyridin-4-ylsulfonylphenyl)azepine.

Molecular Properties

Compound Name1-(4-pyridin-4-ylsulfonylphenyl)azepine
PubChem CID174941940
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name1-(4-pyridin-4-ylsulfonylphenyl)azepine
SMILESO=S(=O)(c1ccncc1)c1ccc(N2C=CC=CC=C2)cc1
InChIInChI=1S/C17H14N2O2S/c20-22(21,17-9-11-18-12-10-17)16-7-5-15(6-8-16)19-13-3-1-2-4-14-19/h1-14H
InChIKeyFWSDPVXNYIPVEZ-UHFFFAOYSA-N
XLogP3.32
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-pyridin-4-ylsulfonylphenyl)azepine?
The IUPAC name of 1-(4-pyridin-4-ylsulfonylphenyl)azepine (CID 174941940) is 1-(4-pyridin-4-ylsulfonylphenyl)azepine.
What is the SMILES notation for 1-(4-pyridin-4-ylsulfonylphenyl)azepine?
The canonical SMILES for 1-(4-pyridin-4-ylsulfonylphenyl)azepine is O=S(=O)(c1ccncc1)c1ccc(N2C=CC=CC=C2)cc1.
What is the InChIKey of 1-(4-pyridin-4-ylsulfonylphenyl)azepine?
The InChIKey is FWSDPVXNYIPVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c20-22(21,17-9-11-18-12-10-17)16-7-5-15(6-8-16)19-13-3-1-2-4-14-19/h1-14H.
What are the key properties of 1-(4-pyridin-4-ylsulfonylphenyl)azepine?
1-(4-pyridin-4-ylsulfonylphenyl)azepine has a molecular weight of 310.38 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyridin-4-ylsulfonylphenyl)azepine is sourced from PubChem (CID 174941940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).