2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide

C21H22F2N4O3S — CID 55850457

IUPAC2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide
SMILESN#Cc1ccc(N2CCCN(CC(=O)Nc3ccccc3S(=O)(=O)C(F)F)CC2)cc1
InChIInChI=1S/C21H22F2N4O3S/c22-21(23)31(29,30)19-5-2-1-4-18(19)25-20(28)15-26-10-3-11-27(13-12-26)17-8-6-16(14-24)7-9-17/h1-2,4-9,21H,3,10-13,15H2,(H,25,28)
InChIKeyBQXOYJUTCYZZKI-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.71
Rot. Bonds6

About 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide

2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide (PubChem CID 55850457) has the molecular formula C21H22F2N4O3S and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide
PubChem CID55850457
Molecular FormulaC21H22F2N4O3S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC Name2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide
SMILESN#Cc1ccc(N2CCCN(CC(=O)Nc3ccccc3S(=O)(=O)C(F)F)CC2)cc1
InChIInChI=1S/C21H22F2N4O3S/c22-21(23)31(29,30)19-5-2-1-4-18(19)25-20(28)15-26-10-3-11-27(13-12-26)17-8-6-16(14-24)7-9-17/h1-2,4-9,21H,3,10-13,15H2,(H,25,28)
InChIKeyBQXOYJUTCYZZKI-UHFFFAOYSA-N
XLogP2.71
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(difluoromethylsulfonyl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 55464521
2-[[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-N-(3-methylphenyl)benzamide
CID 55850964
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide
CID 55851212
4-[4-[4-(difluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]benzonitrile
CID 51119674
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide
CID 55850200
N-(2-cyanophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 671206
N-[2-(difluoromethylsulfonyl)phenyl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 55468782
3-[(3R)-1-[2-[2-(difluoromethylsulfonyl)anilino]-2-oxoethyl]piperidin-3-yl]propanamide
CID 52526985
2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide
CID 55827578
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide
CID 37386366
N-[2-(difluoromethylsulfonyl)phenyl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 46666057
N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 8703950

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide?
The IUPAC name of 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide (CID 55850457) is 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide is N#Cc1ccc(N2CCCN(CC(=O)Nc3ccccc3S(=O)(=O)C(F)F)CC2)cc1.
What is the InChIKey of 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide?
The InChIKey is BQXOYJUTCYZZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O3S/c22-21(23)31(29,30)19-5-2-1-4-18(19)25-20(28)15-26-10-3-11-27(13-12-26)17-8-6-16(14-24)7-9-17/h1-2,4-9,21H,3,10-13,15H2,(H,25,28).
What are the key properties of 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide?
2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide has a molecular weight of 448.50 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide is sourced from PubChem (CID 55850457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).