4-[[4-[(3,4-dichlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]methyl]benzonitrile

C20H21Cl2N3O2S — CID 56581944

IUPAC4-[[4-[(3,4-dichlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C20H21Cl2N3O2S/c21-19-7-6-18(12-20(19)22)15-28(26,27)25-9-1-8-24(10-11-25)14-17-4-2-16(13-23)3-5-17/h2-7,12H,1,8-11,14-15H2
InChIKeyOGCNYLBHIHTANC-UHFFFAOYSA-N
MW438.38 g/mol
LogP3.90
Rot. Bonds5

About 4-[[4-[(3,4-dichlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-[(3,4-dichlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 56581944) has the molecular formula C20H21Cl2N3O2S and a molecular weight of 438.38 g/mol. Its IUPAC name is 4-[[4-[(3,4-dichlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(3,4-dichlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID56581944
Molecular FormulaC20H21Cl2N3O2S
Molecular Weight438.38 g/mol
Exact Mass437.07
IUPAC Name4-[[4-[(3,4-dichlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C20H21Cl2N3O2S/c21-19-7-6-18(12-20(19)22)15-28(26,27)25-9-1-8-24(10-11-25)14-17-4-2-16(13-23)3-5-17/h2-7,12H,1,8-11,14-15H2
InChIKeyOGCNYLBHIHTANC-UHFFFAOYSA-N
XLogP3.90
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 134017714
1-[(3,4-dichlorophenyl)methylsulfonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 56582044
1-[(3,4-dichlorophenyl)methylsulfonyl]-4-ethylsulfonylpiperazine
CID 56581987
4-[(4-cyanophenyl)methyl]piperazine-1-sulfonamide
CID 47147013
4-[[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55871400
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]sulfonylazepane
CID 31690530
1-[(3,4-dichlorophenyl)methylsulfonyl]piperazine
CID 119961725
1-[(3,4-dichlorophenyl)methylsulfonyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 56582049
4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 32717171
dimethyl 2-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate
CID 55461264
1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine
CID 4767728
4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 27218772

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3,4-dichlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[(3,4-dichlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]methyl]benzonitrile (CID 56581944) is 4-[[4-[(3,4-dichlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(3,4-dichlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[(3,4-dichlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of 4-[[4-[(3,4-dichlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is OGCNYLBHIHTANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O2S/c21-19-7-6-18(12-20(19)22)15-28(26,27)25-9-1-8-24(10-11-25)14-17-4-2-16(13-23)3-5-17/h2-7,12H,1,8-11,14-15H2.
What are the key properties of 4-[[4-[(3,4-dichlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-[(3,4-dichlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 438.38 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3,4-dichlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 56581944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).