3-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile

C18H22ClN5O2S2 — CID 133360763

IUPAC3-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(N2CCCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c(C#N)c1CC
InChIInChI=1S/C18H22ClN5O2S2/c1-3-13-14(12-20)18(22-21-15(13)4-2)23-8-5-9-24(11-10-23)28(25,26)17-7-6-16(19)27-17/h6-7H,3-5,8-11H2,1-2H3
InChIKeyNLUUIMQXLCUZLG-UHFFFAOYSA-N
MW439.99 g/mol
LogP3.09
Rot. Bonds5

About 3-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile

3-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile (PubChem CID 133360763) has the molecular formula C18H22ClN5O2S2 and a molecular weight of 439.99 g/mol. Its IUPAC name is 3-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile
PubChem CID133360763
Molecular FormulaC18H22ClN5O2S2
Molecular Weight439.99 g/mol
Exact Mass439.09
IUPAC Name3-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(N2CCCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c(C#N)c1CC
InChIInChI=1S/C18H22ClN5O2S2/c1-3-13-14(12-20)18(22-21-15(13)4-2)23-8-5-9-24(11-10-23)28(25,26)17-7-6-16(19)27-17/h6-7H,3-5,8-11H2,1-2H3
InChIKeyNLUUIMQXLCUZLG-UHFFFAOYSA-N
XLogP3.09
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.99
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile with MolForge

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Related Compounds

1-(5-chlorothiophen-2-yl)sulfonyl-4-(4-ethylphenyl)piperazine
CID 113075957
5,6-diethyl-3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile
CID 133373555
1-(5-chlorothiophen-2-yl)sulfonylazepane
CID 775842
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]butanenitrile
CID 63340783
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]pentanenitrile
CID 63340834
1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepane
CID 133421035
3-tert-butyl-5-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 133493672
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile
CID 60676123
3-(3-aminopiperidin-1-yl)-5,6-diethylpyridazine-4-carbonitrile
CID 80515008
1-(5-ethylthiophen-2-yl)sulfonyl-4-phenyl-1,4-diazepane
CID 87027489
3-[4-(azepane-1-carbonyl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile
CID 133373131
[4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium
CID 2604538

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile (CID 133360763) is 3-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile is CCc1nnc(N2CCCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c(C#N)c1CC.
What is the InChIKey of 3-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile?
The InChIKey is NLUUIMQXLCUZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O2S2/c1-3-13-14(12-20)18(22-21-15(13)4-2)23-8-5-9-24(11-10-23)28(25,26)17-7-6-16(19)27-17/h6-7H,3-5,8-11H2,1-2H3.
What are the key properties of 3-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile?
3-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile has a molecular weight of 439.99 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile is sourced from PubChem (CID 133360763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).