3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile

C14H17N3O3S — CID 3726995

IUPAC3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
SMILESCC(=O)N1CCCN(S(=O)(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C14H17N3O3S/c1-12(18)16-6-3-7-17(9-8-16)21(19,20)14-5-2-4-13(10-14)11-15/h2,4-5,10H,3,6-9H2,1H3
InChIKeyYXTJNHKDNUVMEI-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.80
Rot. Bonds2

About 3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile

3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile (PubChem CID 3726995) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
PubChem CID3726995
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
SMILESCC(=O)N1CCCN(S(=O)(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C14H17N3O3S/c1-12(18)16-6-3-7-17(9-8-16)21(19,20)14-5-2-4-13(10-14)11-15/h2,4-5,10H,3,6-9H2,1H3
InChIKeyYXTJNHKDNUVMEI-UHFFFAOYSA-N
XLogP0.80
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 86928453
3-(3-acetylpiperidin-1-yl)sulfonylbenzonitrile
CID 63845406
3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
CID 7975716
3-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3376682
3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4805711
1-[4-(3-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 3831126
3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 56832463
3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26541846
(3S)-1-(3-cyanophenyl)sulfonyl-N,N-dimethylpiperidine-3-carboxamide
CID 94801085
3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 62898760
3-[(3aR,6aS)-2-acetyl-5-ethyl-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-yl]sulfonylbenzonitrile
CID 124800193
1-[4-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 3752352

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile?
The IUPAC name of 3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile (CID 3726995) is 3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile.
What is the SMILES notation for 3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile?
The canonical SMILES for 3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile is CC(=O)N1CCCN(S(=O)(=O)c2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile?
The InChIKey is YXTJNHKDNUVMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-12(18)16-6-3-7-17(9-8-16)21(19,20)14-5-2-4-13(10-14)11-15/h2,4-5,10H,3,6-9H2,1H3.
What are the key properties of 3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile?
3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile has a molecular weight of 307.38 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 3726995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).