1-(3-bromo-4-chlorophenyl)sulfonylazepan-2-amine

C12H16BrClN2O2S — CID 106606149

IUPAC1-(3-bromo-4-chlorophenyl)sulfonylazepan-2-amine
SMILESNC1CCCCCN1S(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H16BrClN2O2S/c13-10-8-9(5-6-11(10)14)19(17,18)16-7-3-1-2-4-12(16)15/h5-6,8,12H,1-4,7,15H2
InChIKeyZRYJDXWNAFOQCN-UHFFFAOYSA-N
MW367.70 g/mol
LogP2.95
Rot. Bonds2

About 1-(3-bromo-4-chlorophenyl)sulfonylazepan-2-amine

1-(3-bromo-4-chlorophenyl)sulfonylazepan-2-amine (PubChem CID 106606149) has the molecular formula C12H16BrClN2O2S and a molecular weight of 367.70 g/mol. Its IUPAC name is 1-(3-bromo-4-chlorophenyl)sulfonylazepan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-4-chlorophenyl)sulfonylazepan-2-amine
PubChem CID106606149
Molecular FormulaC12H16BrClN2O2S
Molecular Weight367.70 g/mol
Exact Mass365.98
IUPAC Name1-(3-bromo-4-chlorophenyl)sulfonylazepan-2-amine
SMILESNC1CCCCCN1S(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H16BrClN2O2S/c13-10-8-9(5-6-11(10)14)19(17,18)16-7-3-1-2-4-12(16)15/h5-6,8,12H,1-4,7,15H2
InChIKeyZRYJDXWNAFOQCN-UHFFFAOYSA-N
XLogP2.95
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.70
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-chlorophenyl)sulfonylazepan-2-amine?
The IUPAC name of 1-(3-bromo-4-chlorophenyl)sulfonylazepan-2-amine (CID 106606149) is 1-(3-bromo-4-chlorophenyl)sulfonylazepan-2-amine.
What is the SMILES notation for 1-(3-bromo-4-chlorophenyl)sulfonylazepan-2-amine?
The canonical SMILES for 1-(3-bromo-4-chlorophenyl)sulfonylazepan-2-amine is NC1CCCCCN1S(=O)(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-chlorophenyl)sulfonylazepan-2-amine?
The InChIKey is ZRYJDXWNAFOQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2O2S/c13-10-8-9(5-6-11(10)14)19(17,18)16-7-3-1-2-4-12(16)15/h5-6,8,12H,1-4,7,15H2.
What are the key properties of 1-(3-bromo-4-chlorophenyl)sulfonylazepan-2-amine?
1-(3-bromo-4-chlorophenyl)sulfonylazepan-2-amine has a molecular weight of 367.70 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-chlorophenyl)sulfonylazepan-2-amine is sourced from PubChem (CID 106606149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).