4-(4-bromophenyl)sulfinyl-1-(1,4-diazepan-1-yl)butan-1-one

C15H21BrN2O2S — CID 119418139

IUPAC4-(4-bromophenyl)sulfinyl-1-(1,4-diazepan-1-yl)butan-1-one
SMILESO=C(CCCS(=O)c1ccc(Br)cc1)N1CCCNCC1
InChIInChI=1S/C15H21BrN2O2S/c16-13-4-6-14(7-5-13)21(20)12-1-3-15(19)18-10-2-8-17-9-11-18/h4-7,17H,1-3,8-12H2
InChIKeyQBKMMSGTPOJHHG-UHFFFAOYSA-N
MW373.32 g/mol
LogP2.16
Rot. Bonds5

About 4-(4-bromophenyl)sulfinyl-1-(1,4-diazepan-1-yl)butan-1-one

4-(4-bromophenyl)sulfinyl-1-(1,4-diazepan-1-yl)butan-1-one (PubChem CID 119418139) has the molecular formula C15H21BrN2O2S and a molecular weight of 373.32 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfinyl-1-(1,4-diazepan-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfinyl-1-(1,4-diazepan-1-yl)butan-1-one
PubChem CID119418139
Molecular FormulaC15H21BrN2O2S
Molecular Weight373.32 g/mol
Exact Mass372.05
IUPAC Name4-(4-bromophenyl)sulfinyl-1-(1,4-diazepan-1-yl)butan-1-one
SMILESO=C(CCCS(=O)c1ccc(Br)cc1)N1CCCNCC1
InChIInChI=1S/C15H21BrN2O2S/c16-13-4-6-14(7-5-13)21(20)12-1-3-15(19)18-10-2-8-17-9-11-18/h4-7,17H,1-3,8-12H2
InChIKeyQBKMMSGTPOJHHG-UHFFFAOYSA-N
XLogP2.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromophenyl)sulfinyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119563475
2-(4-bromophenyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119416494
4-(4-bromophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one
CID 119401413
4-(4-bromophenyl)sulfonyl-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119402390
6-(1,4-diazepan-1-yl)-6-oxohexanoic acid
CID 61405469
1-(1,4-diazepan-1-yl)-5-hydroxypentan-1-one
CID 79199915
1-(1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one
CID 82091540
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-[(R)-(4-bromophenyl)sulfinyl]butan-1-one
CID 124689228
1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one
CID 119418751
1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride
CID 119418359
3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119417749
5-bromo-2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 119416655

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfinyl-1-(1,4-diazepan-1-yl)butan-1-one?
The IUPAC name of 4-(4-bromophenyl)sulfinyl-1-(1,4-diazepan-1-yl)butan-1-one (CID 119418139) is 4-(4-bromophenyl)sulfinyl-1-(1,4-diazepan-1-yl)butan-1-one.
What is the SMILES notation for 4-(4-bromophenyl)sulfinyl-1-(1,4-diazepan-1-yl)butan-1-one?
The canonical SMILES for 4-(4-bromophenyl)sulfinyl-1-(1,4-diazepan-1-yl)butan-1-one is O=C(CCCS(=O)c1ccc(Br)cc1)N1CCCNCC1.
What is the InChIKey of 4-(4-bromophenyl)sulfinyl-1-(1,4-diazepan-1-yl)butan-1-one?
The InChIKey is QBKMMSGTPOJHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2S/c16-13-4-6-14(7-5-13)21(20)12-1-3-15(19)18-10-2-8-17-9-11-18/h4-7,17H,1-3,8-12H2.
What are the key properties of 4-(4-bromophenyl)sulfinyl-1-(1,4-diazepan-1-yl)butan-1-one?
4-(4-bromophenyl)sulfinyl-1-(1,4-diazepan-1-yl)butan-1-one has a molecular weight of 373.32 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfinyl-1-(1,4-diazepan-1-yl)butan-1-one is sourced from PubChem (CID 119418139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).