1-(4-ethoxynaphthalen-1-yl)sulfonylazepane

C18H23NO3S — CID 776924

IUPAC1-(4-ethoxynaphthalen-1-yl)sulfonylazepane
SMILESCCOc1ccc(S(=O)(=O)N2CCCCCC2)c2ccccc12
InChIInChI=1S/C18H23NO3S/c1-2-22-17-11-12-18(16-10-6-5-9-15(16)17)23(20,21)19-13-7-3-4-8-14-19/h5-6,9-12H,2-4,7-8,13-14H2,1H3
InChIKeyYPGOVAKRQUAHIC-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.80
Rot. Bonds4

About 1-(4-ethoxynaphthalen-1-yl)sulfonylazepane

1-(4-ethoxynaphthalen-1-yl)sulfonylazepane (PubChem CID 776924) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 1-(4-ethoxynaphthalen-1-yl)sulfonylazepane.

Molecular Properties

Compound Name1-(4-ethoxynaphthalen-1-yl)sulfonylazepane
PubChem CID776924
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name1-(4-ethoxynaphthalen-1-yl)sulfonylazepane
SMILESCCOc1ccc(S(=O)(=O)N2CCCCCC2)c2ccccc12
InChIInChI=1S/C18H23NO3S/c1-2-22-17-11-12-18(16-10-6-5-9-15(16)17)23(20,21)19-13-7-3-4-8-14-19/h5-6,9-12H,2-4,7-8,13-14H2,1H3
InChIKeyYPGOVAKRQUAHIC-UHFFFAOYSA-N
XLogP3.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxynaphthalen-1-yl)sulfonylazepane?
The IUPAC name of 1-(4-ethoxynaphthalen-1-yl)sulfonylazepane (CID 776924) is 1-(4-ethoxynaphthalen-1-yl)sulfonylazepane.
What is the SMILES notation for 1-(4-ethoxynaphthalen-1-yl)sulfonylazepane?
The canonical SMILES for 1-(4-ethoxynaphthalen-1-yl)sulfonylazepane is CCOc1ccc(S(=O)(=O)N2CCCCCC2)c2ccccc12.
What is the InChIKey of 1-(4-ethoxynaphthalen-1-yl)sulfonylazepane?
The InChIKey is YPGOVAKRQUAHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-2-22-17-11-12-18(16-10-6-5-9-15(16)17)23(20,21)19-13-7-3-4-8-14-19/h5-6,9-12H,2-4,7-8,13-14H2,1H3.
What are the key properties of 1-(4-ethoxynaphthalen-1-yl)sulfonylazepane?
1-(4-ethoxynaphthalen-1-yl)sulfonylazepane has a molecular weight of 333.45 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxynaphthalen-1-yl)sulfonylazepane is sourced from PubChem (CID 776924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).