4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)benzonitrile

C22H21N3O2S — CID 55703494

IUPAC4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1
InChIInChI=1S/C22H21N3O2S/c23-17-18-6-9-21(10-7-18)24-12-3-13-25(15-14-24)28(26,27)22-11-8-19-4-1-2-5-20(19)16-22/h1-2,4-11,16H,3,12-15H2
InChIKeyAQAKENHWHGMLOG-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.61
Rot. Bonds3

About 4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)benzonitrile

4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)benzonitrile (PubChem CID 55703494) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)benzonitrile
PubChem CID55703494
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1
InChIInChI=1S/C22H21N3O2S/c23-17-18-6-9-21(10-7-18)24-12-3-13-25(15-14-24)28(26,27)22-11-8-19-4-1-2-5-20(19)16-22/h1-2,4-11,16H,3,12-15H2
InChIKeyAQAKENHWHGMLOG-UHFFFAOYSA-N
XLogP3.61
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703622
4-[4-(3-bromophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703429
1-naphthalen-2-ylsulfonylpyrrolidine
CID 819722
4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 3714840
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-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703692
4-[(2R)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 40974137
4-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703300
4-[4-(4-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703269
4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55721038
1-methyl-4-naphthalen-2-ylsulfonylpiperazine
CID 872090

Frequently Asked Questions

What is the IUPAC name of 4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)benzonitrile?
The IUPAC name of 4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)benzonitrile (CID 55703494) is 4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)benzonitrile.
What is the SMILES notation for 4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)benzonitrile?
The canonical SMILES for 4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)benzonitrile is N#Cc1ccc(N2CCCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1.
What is the InChIKey of 4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)benzonitrile?
The InChIKey is AQAKENHWHGMLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c23-17-18-6-9-21(10-7-18)24-12-3-13-25(15-14-24)28(26,27)22-11-8-19-4-1-2-5-20(19)16-22/h1-2,4-11,16H,3,12-15H2.
What are the key properties of 4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)benzonitrile?
4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)benzonitrile has a molecular weight of 391.50 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)benzonitrile is sourced from PubChem (CID 55703494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).