4-[[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methyl]benzonitrile

C18H22ClN5O2S — CID 55871400

IUPAC4-[[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H22ClN5O2S/c1-14-17(18(19)22(2)21-14)27(25,26)24-9-3-8-23(10-11-24)13-16-6-4-15(12-20)5-7-16/h4-7H,3,8-11,13H2,1-2H3
InChIKeyXZAJAJGSUNCERW-UHFFFAOYSA-N
MW407.93 g/mol
LogP2.15
Rot. Bonds4

About 4-[[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 55871400) has the molecular formula C18H22ClN5O2S and a molecular weight of 407.93 g/mol. Its IUPAC name is 4-[[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID55871400
Molecular FormulaC18H22ClN5O2S
Molecular Weight407.93 g/mol
Exact Mass407.12
IUPAC Name4-[[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H22ClN5O2S/c1-14-17(18(19)22(2)21-14)27(25,26)24-9-3-8-23(10-11-24)13-16-6-4-15(12-20)5-7-16/h4-7H,3,8-11,13H2,1-2H3
InChIKeyXZAJAJGSUNCERW-UHFFFAOYSA-N
XLogP2.15
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.93
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(3-chlorophenyl)methyl]piperazine
CID 55907011
4-[(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 134017714
4-[[4-[(3,4-dichlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 56581944
4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 32717171
4-[(4-cyanophenyl)methyl]piperazine-1-sulfonamide
CID 47147013
4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylthiomorpholine
CID 3868687
dimethyl 2-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate
CID 55461264
4-[[4-[(6-chloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 31036115
3-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile
CID 90037615
4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8800456
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 16598180
4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 27218772

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methyl]benzonitrile (CID 55871400) is 4-[[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methyl]benzonitrile is Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is XZAJAJGSUNCERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O2S/c1-14-17(18(19)22(2)21-14)27(25,26)24-9-3-8-23(10-11-24)13-16-6-4-15(12-20)5-7-16/h4-7H,3,8-11,13H2,1-2H3.
What are the key properties of 4-[[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 407.93 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 55871400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).