4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepan-2-one

C11H12BrFN2O3S — CID 103697549

IUPAC4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepan-2-one
SMILESO=C1CN(S(=O)(=O)c2ccc(Br)c(F)c2)CCCN1
InChIInChI=1S/C11H12BrFN2O3S/c12-9-3-2-8(6-10(9)13)19(17,18)15-5-1-4-14-11(16)7-15/h2-3,6H,1,4-5,7H2,(H,14,16)
InChIKeyBXUVOHVEJLFUIO-UHFFFAOYSA-N
MW351.20 g/mol
LogP1.10
Rot. Bonds2

About 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepan-2-one

4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepan-2-one (PubChem CID 103697549) has the molecular formula C11H12BrFN2O3S and a molecular weight of 351.20 g/mol. Its IUPAC name is 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepan-2-one
PubChem CID103697549
Molecular FormulaC11H12BrFN2O3S
Molecular Weight351.20 g/mol
Exact Mass349.97
IUPAC Name4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepan-2-one
SMILESO=C1CN(S(=O)(=O)c2ccc(Br)c(F)c2)CCCN1
InChIInChI=1S/C11H12BrFN2O3S/c12-9-3-2-8(6-10(9)13)19(17,18)15-5-1-4-14-11(16)7-15/h2-3,6H,1,4-5,7H2,(H,14,16)
InChIKeyBXUVOHVEJLFUIO-UHFFFAOYSA-N
XLogP1.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963513
4-(3-bromophenyl)sulfonyl-1,4-diazepan-2-one
CID 62896700
4-(2,4,6-trifluorophenyl)sulfonyl-1,4-diazepan-2-one
CID 62896310
4-(4-iodophenyl)sulfonyl-1,4-diazepan-2-one
CID 62898004
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
3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 62898760
4-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
CID 65366054
4-[[6-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-2-one
CID 65363865
1-(4-bromo-3-fluorophenyl)sulfonylpiperidine-3-carbaldehyde
CID 107652875
1-(4-bromo-3-fluorophenyl)sulfonyl-3-methoxypiperidine
CID 103697564

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepan-2-one?
The IUPAC name of 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepan-2-one (CID 103697549) is 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepan-2-one is O=C1CN(S(=O)(=O)c2ccc(Br)c(F)c2)CCCN1.
What is the InChIKey of 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepan-2-one?
The InChIKey is BXUVOHVEJLFUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O3S/c12-9-3-2-8(6-10(9)13)19(17,18)15-5-1-4-14-11(16)7-15/h2-3,6H,1,4-5,7H2,(H,14,16).
What are the key properties of 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepan-2-one?
4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepan-2-one has a molecular weight of 351.20 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepan-2-one is sourced from PubChem (CID 103697549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).