4-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]benzonitrile

C22H27N3O4S — CID 55703692

IUPAC4-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]benzonitrile
SMILESCOCCOc1ccc(S(=O)(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cc1C
InChIInChI=1S/C22H27N3O4S/c1-18-16-21(8-9-22(18)29-15-14-28-2)30(26,27)25-11-3-10-24(12-13-25)20-6-4-19(17-23)5-7-20/h4-9,16H,3,10-15H2,1-2H3
InChIKeyBDSZRHSGQQBLPQ-UHFFFAOYSA-N
MW429.54 g/mol
LogP2.79
Rot. Bonds7

About 4-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]benzonitrile

4-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55703692) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 4-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]benzonitrile
PubChem CID55703692
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name4-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]benzonitrile
SMILESCOCCOc1ccc(S(=O)(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cc1C
InChIInChI=1S/C22H27N3O4S/c1-18-16-21(8-9-22(18)29-15-14-28-2)30(26,27)25-11-3-10-24(12-13-25)20-6-4-19(17-23)5-7-20/h4-9,16H,3,10-15H2,1-2H3
InChIKeyBDSZRHSGQQBLPQ-UHFFFAOYSA-N
XLogP2.79
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-4-(4-methylphenyl)-1,4-diazepane
CID 87027482
4-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113081105
4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703622
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 35203146
1-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 47068804
4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)benzonitrile
CID 55703494
2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 55681655
4-[4-(3-bromophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703429
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3-chloro-4-methylphenyl)piperazine
CID 91669896
4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113081099
1-(azepan-1-yl)-2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonylpiperazin-1-yl]ethanone
CID 55639416
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3,4-dichlorophenyl)piperazine
CID 91670225

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]benzonitrile (CID 55703692) is 4-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]benzonitrile is COCCOc1ccc(S(=O)(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cc1C.
What is the InChIKey of 4-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is BDSZRHSGQQBLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-18-16-21(8-9-22(18)29-15-14-28-2)30(26,27)25-11-3-10-24(12-13-25)20-6-4-19(17-23)5-7-20/h4-9,16H,3,10-15H2,1-2H3.
What are the key properties of 4-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]benzonitrile?
4-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 429.54 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55703692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).