4-[4-(3-bromophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile

C18H18BrN3O2S — CID 55703429

IUPAC4-[4-(3-bromophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C18H18BrN3O2S/c19-16-3-1-4-18(13-16)25(23,24)22-10-2-9-21(11-12-22)17-7-5-15(14-20)6-8-17/h1,3-8,13H,2,9-12H2
InChIKeyZOMRRSCCFDRSSB-UHFFFAOYSA-N
MW420.33 g/mol
LogP3.22
Rot. Bonds3

About 4-[4-(3-bromophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile

4-[4-(3-bromophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55703429) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is 4-[4-(3-bromophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3-bromophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
PubChem CID55703429
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC Name4-[4-(3-bromophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C18H18BrN3O2S/c19-16-3-1-4-18(13-16)25(23,24)22-10-2-9-21(11-12-22)17-7-5-15(14-20)6-8-17/h1,3-8,13H,2,9-12H2
InChIKeyZOMRRSCCFDRSSB-UHFFFAOYSA-N
XLogP3.22
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)benzonitrile
CID 55703494
4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703622
4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 27218772
4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 26559281
4-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703300
4-[4-(2,4,6-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55872059
4-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113081105
4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 3714840
4-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703692
4-[4-(4-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703269
2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 60641755
3-(4-pyridazin-4-ylpiperazin-1-yl)sulfonylbenzonitrile
CID 136571304

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-bromophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-(3-bromophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile (CID 55703429) is 4-[4-(3-bromophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(3-bromophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(3-bromophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1.
What is the InChIKey of 4-[4-(3-bromophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is ZOMRRSCCFDRSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2S/c19-16-3-1-4-18(13-16)25(23,24)22-10-2-9-21(11-12-22)17-7-5-15(14-20)6-8-17/h1,3-8,13H,2,9-12H2.
What are the key properties of 4-[4-(3-bromophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile?
4-[4-(3-bromophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 420.33 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-bromophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55703429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).