5-bromo-2-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride

C12H13BrClNO4S — CID 82910336

IUPAC5-bromo-2-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride
SMILESO=C1NCCCCC1Oc1ccc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H13BrClNO4S/c13-8-4-5-9(11(7-8)20(14,17)18)19-10-3-1-2-6-15-12(10)16/h4-5,7,10H,1-3,6H2,(H,15,16)
InChIKeyCNGNCVDLZJTGHY-UHFFFAOYSA-N
MW382.66 g/mol
LogP2.42
Rot. Bonds3

About 5-bromo-2-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride

5-bromo-2-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride (PubChem CID 82910336) has the molecular formula C12H13BrClNO4S and a molecular weight of 382.66 g/mol. Its IUPAC name is 5-bromo-2-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-2-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride
PubChem CID82910336
Molecular FormulaC12H13BrClNO4S
Molecular Weight382.66 g/mol
Exact Mass380.94
IUPAC Name5-bromo-2-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride
SMILESO=C1NCCCCC1Oc1ccc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H13BrClNO4S/c13-8-4-5-9(11(7-8)20(14,17)18)19-10-3-1-2-6-15-12(10)16/h4-5,7,10H,1-3,6H2,(H,15,16)
InChIKeyCNGNCVDLZJTGHY-UHFFFAOYSA-N
XLogP2.42
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.66
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride?
The IUPAC name of 5-bromo-2-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride (CID 82910336) is 5-bromo-2-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-2-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride?
The canonical SMILES for 5-bromo-2-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride is O=C1NCCCCC1Oc1ccc(Br)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-bromo-2-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride?
The InChIKey is CNGNCVDLZJTGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO4S/c13-8-4-5-9(11(7-8)20(14,17)18)19-10-3-1-2-6-15-12(10)16/h4-5,7,10H,1-3,6H2,(H,15,16).
What are the key properties of 5-bromo-2-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride?
5-bromo-2-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride has a molecular weight of 382.66 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride is sourced from PubChem (CID 82910336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).