1-(4-bromonaphthalen-1-yl)sulfonylazepane

C16H18BrNO2S — CID 1075093

IUPAC1-(4-bromonaphthalen-1-yl)sulfonylazepane
SMILESO=S(=O)(c1ccc(Br)c2ccccc12)N1CCCCCC1
InChIInChI=1S/C16H18BrNO2S/c17-15-9-10-16(14-8-4-3-7-13(14)15)21(19,20)18-11-5-1-2-6-12-18/h3-4,7-10H,1-2,5-6,11-12H2
InChIKeyGKKJTYXMBFDZCI-UHFFFAOYSA-N
MW368.30 g/mol
LogP4.17
Rot. Bonds2

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

1-(4-bromonaphthalen-1-yl)sulfonylazepane (PubChem CID 1075093) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is 1-(4-bromonaphthalen-1-yl)sulfonylazepane.

Molecular Properties

Compound Name1-(4-bromonaphthalen-1-yl)sulfonylazepane
PubChem CID1075093
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC Name1-(4-bromonaphthalen-1-yl)sulfonylazepane
SMILESO=S(=O)(c1ccc(Br)c2ccccc12)N1CCCCCC1
InChIInChI=1S/C16H18BrNO2S/c17-15-9-10-16(14-8-4-3-7-13(14)15)21(19,20)18-11-5-1-2-6-12-18/h3-4,7-10H,1-2,5-6,11-12H2
InChIKeyGKKJTYXMBFDZCI-UHFFFAOYSA-N
XLogP4.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromonaphthalen-1-yl)sulfonylazepane?
The IUPAC name of 1-(4-bromonaphthalen-1-yl)sulfonylazepane (CID 1075093) is 1-(4-bromonaphthalen-1-yl)sulfonylazepane.
What is the SMILES notation for 1-(4-bromonaphthalen-1-yl)sulfonylazepane?
The canonical SMILES for 1-(4-bromonaphthalen-1-yl)sulfonylazepane is O=S(=O)(c1ccc(Br)c2ccccc12)N1CCCCCC1.
What is the InChIKey of 1-(4-bromonaphthalen-1-yl)sulfonylazepane?
The InChIKey is GKKJTYXMBFDZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2S/c17-15-9-10-16(14-8-4-3-7-13(14)15)21(19,20)18-11-5-1-2-6-12-18/h3-4,7-10H,1-2,5-6,11-12H2.
What are the key properties of 1-(4-bromonaphthalen-1-yl)sulfonylazepane?
1-(4-bromonaphthalen-1-yl)sulfonylazepane has a molecular weight of 368.30 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromonaphthalen-1-yl)sulfonylazepane is sourced from PubChem (CID 1075093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).