4-[4-[4-(difluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]benzonitrile

C19H19F2N3O2S — CID 51119674

IUPAC4-[4-[4-(difluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(c3ccc(S(=O)(=O)C(F)F)cc3)CC2)cc1
InChIInChI=1S/C19H19F2N3O2S/c20-19(21)27(25,26)18-8-6-17(7-9-18)24-11-1-10-23(12-13-24)16-4-2-15(14-22)3-5-16/h2-9,19H,1,10-13H2
InChIKeyXGQFFECEQNCHFP-UHFFFAOYSA-N
MW391.44 g/mol
LogP3.27
Rot. Bonds4

About 4-[4-[4-(difluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[4-(difluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 51119674) has the molecular formula C19H19F2N3O2S and a molecular weight of 391.44 g/mol. Its IUPAC name is 4-[4-[4-(difluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(difluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID51119674
Molecular FormulaC19H19F2N3O2S
Molecular Weight391.44 g/mol
Exact Mass391.12
IUPAC Name4-[4-[4-(difluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(c3ccc(S(=O)(=O)C(F)F)cc3)CC2)cc1
InChIInChI=1S/C19H19F2N3O2S/c20-19(21)27(25,26)18-8-6-17(7-9-18)24-11-1-10-23(12-13-24)16-4-2-15(14-22)3-5-16/h2-9,19H,1,10-13H2
InChIKeyXGQFFECEQNCHFP-UHFFFAOYSA-N
XLogP3.27
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703622
4-cyano-N-(4-piperidin-1-ylphenyl)benzenesulfonamide
CID 3856559
2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide
CID 55850457
4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)benzonitrile
CID 55703494
4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 3714840
4-fluorobenzonitrile;4-piperidin-1-ylbenzonitrile
CID 158355573
4-[4-(3-bromophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703429
4-[4-(2,4,6-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55872059
[1-[4-(difluoromethylsulfonyl)phenyl]piperidin-4-yl]methanol
CID 47054198
2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 55850324
4-cyano-N-[4-(4-oxopiperidin-1-yl)phenyl]benzenesulfonamide
CID 22220341
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-[4-(difluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[4-(difluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]benzonitrile (CID 51119674) is 4-[4-[4-(difluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[4-(difluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[4-(difluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(c3ccc(S(=O)(=O)C(F)F)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[4-(difluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is XGQFFECEQNCHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O2S/c20-19(21)27(25,26)18-8-6-17(7-9-18)24-11-1-10-23(12-13-24)16-4-2-15(14-22)3-5-16/h2-9,19H,1,10-13H2.
What are the key properties of 4-[4-[4-(difluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[4-(difluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 391.44 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(difluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 51119674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).