1-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane;hydrochloride

C11H15BrClFN2O2S — CID 119963513

IUPAC1-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane;hydrochloride
SMILESCl.O=S(=O)(c1ccc(Br)c(F)c1)N1CCCNCC1
InChIInChI=1S/C11H14BrFN2O2S.ClH/c12-10-3-2-9(8-11(10)13)18(16,17)15-6-1-4-14-5-7-15;/h2-3,8,14H,1,4-7H2;1H
InChIKeyZCYCWAWKQUKBKC-UHFFFAOYSA-N
MW373.68 g/mol
LogP1.99
Rot. Bonds2

About 1-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane;hydrochloride

1-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane;hydrochloride (PubChem CID 119963513) has the molecular formula C11H15BrClFN2O2S and a molecular weight of 373.68 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane;hydrochloride
PubChem CID119963513
Molecular FormulaC11H15BrClFN2O2S
Molecular Weight373.68 g/mol
Exact Mass371.97
IUPAC Name1-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane;hydrochloride
SMILESCl.O=S(=O)(c1ccc(Br)c(F)c1)N1CCCNCC1
InChIInChI=1S/C11H14BrFN2O2S.ClH/c12-10-3-2-9(8-11(10)13)18(16,17)15-6-1-4-14-5-7-15;/h2-3,8,14H,1,4-7H2;1H
InChIKeyZCYCWAWKQUKBKC-UHFFFAOYSA-N
XLogP1.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.68
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepane
CID 43361733
4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepan-2-one
CID 103697549
5-(1,4-diazepan-1-ylsulfonyl)-2-fluorobenzonitrile;hydrochloride
CID 119963361
1-(3-fluoro-4-methylphenyl)sulfonylpiperazine;hydrochloride
CID 119961493
1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-1,4-diazepane
CID 120999337
1-(4-bromo-3-fluorophenyl)sulfonyl-4-methyl-1,4-diazepane
CID 113349608
1-(4-bromo-3-fluorophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 103697257
1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpiperazine
CID 103829007
1-(4-bromo-3-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120715271
1-(4-bromo-3-fluorophenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine
CID 103697553
1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-1,4-diazepane
CID 120706977
1-[3-(bromomethyl)phenyl]sulfonyl-1,4-diazepane
CID 71650578

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane;hydrochloride?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane;hydrochloride (CID 119963513) is 1-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane;hydrochloride is Cl.O=S(=O)(c1ccc(Br)c(F)c1)N1CCCNCC1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane;hydrochloride?
The InChIKey is ZCYCWAWKQUKBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2O2S.ClH/c12-10-3-2-9(8-11(10)13)18(16,17)15-6-1-4-14-5-7-15;/h2-3,8,14H,1,4-7H2;1H.
What are the key properties of 1-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane;hydrochloride?
1-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane;hydrochloride has a molecular weight of 373.68 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane;hydrochloride is sourced from PubChem (CID 119963513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).