(5-bromo-2-fluoro-3-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride

C13H17BrClFN2O3S — CID 119416876

IUPAC(5-bromo-2-fluoro-3-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
SMILESCS(=O)(=O)c1cc(Br)cc(C(=O)N2CCCNCC2)c1F.Cl
InChIInChI=1S/C13H16BrFN2O3S.ClH/c1-21(19,20)11-8-9(14)7-10(12(11)15)13(18)17-5-2-3-16-4-6-17;/h7-8,16H,2-6H2,1H3;1H
InChIKeyHFOYOOSIJXJQGO-UHFFFAOYSA-N
MW415.71 g/mol
LogP1.85
Rot. Bonds2

About (5-bromo-2-fluoro-3-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride

(5-bromo-2-fluoro-3-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride (PubChem CID 119416876) has the molecular formula C13H17BrClFN2O3S and a molecular weight of 415.71 g/mol. Its IUPAC name is (5-bromo-2-fluoro-3-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(5-bromo-2-fluoro-3-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
PubChem CID119416876
Molecular FormulaC13H17BrClFN2O3S
Molecular Weight415.71 g/mol
Exact Mass413.98
IUPAC Name(5-bromo-2-fluoro-3-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
SMILESCS(=O)(=O)c1cc(Br)cc(C(=O)N2CCCNCC2)c1F.Cl
InChIInChI=1S/C13H16BrFN2O3S.ClH/c1-21(19,20)11-8-9(14)7-10(12(11)15)13(18)17-5-2-3-16-4-6-17;/h7-8,16H,2-6H2,1H3;1H
InChIKeyHFOYOOSIJXJQGO-UHFFFAOYSA-N
XLogP1.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.71
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-fluoro-3-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride?
The IUPAC name of (5-bromo-2-fluoro-3-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride (CID 119416876) is (5-bromo-2-fluoro-3-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride.
What is the SMILES notation for (5-bromo-2-fluoro-3-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride?
The canonical SMILES for (5-bromo-2-fluoro-3-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride is CS(=O)(=O)c1cc(Br)cc(C(=O)N2CCCNCC2)c1F.Cl.
What is the InChIKey of (5-bromo-2-fluoro-3-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride?
The InChIKey is HFOYOOSIJXJQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O3S.ClH/c1-21(19,20)11-8-9(14)7-10(12(11)15)13(18)17-5-2-3-16-4-6-17;/h7-8,16H,2-6H2,1H3;1H.
What are the key properties of (5-bromo-2-fluoro-3-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride?
(5-bromo-2-fluoro-3-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride has a molecular weight of 415.71 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-fluoro-3-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119416876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).