4-[(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzonitrile

C18H26N4O2S — CID 134017714

IUPAC4-[(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(S(=O)(=O)N3CCCCC3)CC2)cc1
InChIInChI=1S/C18H26N4O2S/c19-15-17-5-7-18(8-6-17)16-20-9-4-12-22(14-13-20)25(23,24)21-10-2-1-3-11-21/h5-8H,1-4,9-14,16H2
InChIKeyPZNYEBDOCPMORF-UHFFFAOYSA-N
MW362.50 g/mol
LogP1.80
Rot. Bonds4

About 4-[(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzonitrile

4-[(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzonitrile (PubChem CID 134017714) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is 4-[(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzonitrile
PubChem CID134017714
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC Name4-[(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(S(=O)(=O)N3CCCCC3)CC2)cc1
InChIInChI=1S/C18H26N4O2S/c19-15-17-5-7-18(8-6-17)16-20-9-4-12-22(14-13-20)25(23,24)21-10-2-1-3-11-21/h5-8H,1-4,9-14,16H2
InChIKeyPZNYEBDOCPMORF-UHFFFAOYSA-N
XLogP1.80
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-cyanophenyl)methyl]piperazine-1-sulfonamide
CID 47147013
4-[[4-[(3,4-dichlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 56581944
1-piperidin-1-ylsulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 78843482
4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 32717171
1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylazepane
CID 18151864
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]sulfonylazepane
CID 31690530
4-[[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55871400
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 16598180
1-[(1-ethylpyrazol-3-yl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane
CID 131889933
4-[[4-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 16582642
dimethyl 2-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate
CID 55461264
4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
CID 10921862

Frequently Asked Questions

What is the IUPAC name of 4-[(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzonitrile (CID 134017714) is 4-[(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzonitrile is N#Cc1ccc(CN2CCCN(S(=O)(=O)N3CCCCC3)CC2)cc1.
What is the InChIKey of 4-[(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzonitrile?
The InChIKey is PZNYEBDOCPMORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c19-15-17-5-7-18(8-6-17)16-20-9-4-12-22(14-13-20)25(23,24)21-10-2-1-3-11-21/h5-8H,1-4,9-14,16H2.
What are the key properties of 4-[(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzonitrile?
4-[(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzonitrile has a molecular weight of 362.50 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzonitrile is sourced from PubChem (CID 134017714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).