4-[4-(2,4,6-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile

C18H16Cl3N3O2S — CID 55872059

IUPAC4-[4-(2,4,6-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(S(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C18H16Cl3N3O2S/c19-14-10-16(20)18(17(21)11-14)27(25,26)24-7-1-6-23(8-9-24)15-4-2-13(12-22)3-5-15/h2-5,10-11H,1,6-9H2
InChIKeyURNWZJRUGZTJGX-UHFFFAOYSA-N
MW444.77 g/mol
LogP4.42
Rot. Bonds3

About 4-[4-(2,4,6-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile

4-[4-(2,4,6-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55872059) has the molecular formula C18H16Cl3N3O2S and a molecular weight of 444.77 g/mol. Its IUPAC name is 4-[4-(2,4,6-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2,4,6-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
PubChem CID55872059
Molecular FormulaC18H16Cl3N3O2S
Molecular Weight444.77 g/mol
Exact Mass443.00
IUPAC Name4-[4-(2,4,6-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(S(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C18H16Cl3N3O2S/c19-14-10-16(20)18(17(21)11-14)27(25,26)24-7-1-6-23(8-9-24)15-4-2-13(12-22)3-5-15/h2-5,10-11H,1,6-9H2
InChIKeyURNWZJRUGZTJGX-UHFFFAOYSA-N
XLogP4.42
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.77
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703269
4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703622
4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)benzonitrile
CID 55703494
4-[4-(3-bromophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703429
4-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703300
4-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113081105
4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 3714840
4-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]-1,4-diazepan-1-yl]benzonitrile
CID 55703278
4-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703692
4-[4-[4-(difluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]benzonitrile
CID 51119674
4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113081099
4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55721038

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4,6-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-(2,4,6-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile (CID 55872059) is 4-[4-(2,4,6-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(2,4,6-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(2,4,6-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(S(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)cc1.
What is the InChIKey of 4-[4-(2,4,6-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is URNWZJRUGZTJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3N3O2S/c19-14-10-16(20)18(17(21)11-14)27(25,26)24-7-1-6-23(8-9-24)15-4-2-13(12-22)3-5-15/h2-5,10-11H,1,6-9H2.
What are the key properties of 4-[4-(2,4,6-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile?
4-[4-(2,4,6-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 444.77 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4,6-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55872059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).