4-[[4-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepan-1-yl]methyl]benzonitrile

C21H24BrN3O2S — CID 16582642

IUPAC4-[[4-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(CCS(=O)(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C21H24BrN3O2S/c22-20-6-8-21(9-7-20)28(26,27)15-14-24-10-1-11-25(13-12-24)17-19-4-2-18(16-23)3-5-19/h2-9H,1,10-15,17H2
InChIKeyJWIPPWCFRNPAJM-UHFFFAOYSA-N
MW462.41 g/mol
LogP3.30
Rot. Bonds6

About 4-[[4-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 16582642) has the molecular formula C21H24BrN3O2S and a molecular weight of 462.41 g/mol. Its IUPAC name is 4-[[4-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID16582642
Molecular FormulaC21H24BrN3O2S
Molecular Weight462.41 g/mol
Exact Mass461.08
IUPAC Name4-[[4-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(CCS(=O)(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C21H24BrN3O2S/c22-20-6-8-21(9-7-20)28(26,27)15-14-24-10-1-11-25(13-12-24)17-19-4-2-18(16-23)3-5-19/h2-9H,1,10-15,17H2
InChIKeyJWIPPWCFRNPAJM-UHFFFAOYSA-N
XLogP3.30
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(azocan-1-yl)ethylsulfonyl]benzonitrile
CID 79497587
N-(4-bromophenyl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 16598170
4-[(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 134017714
4-[(4-cyanophenyl)methyl]piperazine-1-sulfonamide
CID 47147013
4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 27218772
6-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]pyridine-2-carbonitrile
CID 133304356
4-[2-[3-(methoxymethyl)piperidin-1-yl]ethylsulfonyl]benzonitrile
CID 71980754
1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 71732809
4-[[4-[(3,4-dichlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 56581944
(9aS)-2-[2-(4-bromophenyl)sulfonylethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124779737
1-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 37404700
4-[2-(4-bromoanilino)ethylsulfonyl]benzonitrile
CID 79497590

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepan-1-yl]methyl]benzonitrile (CID 16582642) is 4-[[4-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCCN(CCS(=O)(=O)c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 4-[[4-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is JWIPPWCFRNPAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O2S/c22-20-6-8-21(9-7-20)28(26,27)15-14-24-10-1-11-25(13-12-24)17-19-4-2-18(16-23)3-5-19/h2-9H,1,10-15,17H2.
What are the key properties of 4-[[4-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 462.41 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 16582642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).