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

C15H19N3O3S — CID 110796557

IUPAC2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
SMILESCCC(=O)N1CCCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C15H19N3O3S/c1-2-15(19)17-8-5-9-18(11-10-17)22(20,21)14-7-4-3-6-13(14)12-16/h3-4,6-7H,2,5,8-11H2,1H3
InChIKeyKWZQVMNBZBKAHS-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.19
Rot. Bonds3

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

2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile (PubChem CID 110796557) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
PubChem CID110796557
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
SMILESCCC(=O)N1CCCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C15H19N3O3S/c1-2-15(19)17-8-5-9-18(11-10-17)22(20,21)14-7-4-3-6-13(14)12-16/h3-4,6-7H,2,5,8-11H2,1H3
InChIKeyKWZQVMNBZBKAHS-UHFFFAOYSA-N
XLogP1.19
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822233
ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
CID 9089473
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
4-(2-cyanophenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 110811219
2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 7942120
N-tert-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carboxamide
CID 110811220
2-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24681815
2-[4-[2-(N-ethyl-3,5-dimethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 52690471
N-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carbothioamide
CID 8789075
N-[4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutan-2-yl]benzamide
CID 24679878
2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 2467591
2-[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34665578

Frequently Asked Questions

What is the IUPAC name of 2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile?
The IUPAC name of 2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile (CID 110796557) is 2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile.
What is the SMILES notation for 2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile?
The canonical SMILES for 2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile is CCC(=O)N1CCCN(S(=O)(=O)c2ccccc2C#N)CC1.
What is the InChIKey of 2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile?
The InChIKey is KWZQVMNBZBKAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-2-15(19)17-8-5-9-18(11-10-17)22(20,21)14-7-4-3-6-13(14)12-16/h3-4,6-7H,2,5,8-11H2,1H3.
What are the key properties of 2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile?
2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile has a molecular weight of 321.40 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 110796557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).