4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile

C23H20ClN3O3S — CID 23447306

IUPAC4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2=O)cc1
InChIInChI=1S/C23H20ClN3O3S/c24-21-8-6-20-13-22(9-7-19(20)12-21)31(29,30)27-11-1-10-26(23(28)16-27)15-18-4-2-17(14-25)3-5-18/h2-9,12-13H,1,10-11,15-16H2
InChIKeyAMAOUZHPUAOSBQ-UHFFFAOYSA-N
MW453.95 g/mol
LogP3.79
Rot. Bonds4

About 4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 23447306) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is 4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID23447306
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC Name4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2=O)cc1
InChIInChI=1S/C23H20ClN3O3S/c24-21-8-6-20-13-22(9-7-19(20)12-21)31(29,30)27-11-1-10-26(23(28)16-27)15-18-4-2-17(14-25)3-5-18/h2-9,12-13H,1,10-11,15-16H2
InChIKeyAMAOUZHPUAOSBQ-UHFFFAOYSA-N
XLogP3.79
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile (CID 23447306) is 4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2=O)cc1.
What is the InChIKey of 4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is AMAOUZHPUAOSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c24-21-8-6-20-13-22(9-7-19(20)12-21)31(29,30)27-11-1-10-26(23(28)16-27)15-18-4-2-17(14-25)3-5-18/h2-9,12-13H,1,10-11,15-16H2.
What are the key properties of 4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 453.95 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 23447306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).