5-amino-2-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile

C12H14N4O3S — CID 65360997

IUPAC5-amino-2-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile
SMILESN#Cc1cc(N)ccc1S(=O)(=O)N1CCCNC(=O)C1
InChIInChI=1S/C12H14N4O3S/c13-7-9-6-10(14)2-3-11(9)20(18,19)16-5-1-4-15-12(17)8-16/h2-3,6H,1,4-5,8,14H2,(H,15,17)
InChIKeyVHERGMAEBOYCMV-UHFFFAOYSA-N
MW294.34 g/mol
LogP-0.35
Rot. Bonds2

About 5-amino-2-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile

5-amino-2-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile (PubChem CID 65360997) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 5-amino-2-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile
PubChem CID65360997
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name5-amino-2-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile
SMILESN#Cc1cc(N)ccc1S(=O)(=O)N1CCCNC(=O)C1
InChIInChI=1S/C12H14N4O3S/c13-7-9-6-10(14)2-3-11(9)20(18,19)16-5-1-4-15-12(17)8-16/h2-3,6H,1,4-5,8,14H2,(H,15,17)
InChIKeyVHERGMAEBOYCMV-UHFFFAOYSA-N
XLogP-0.35
TPSA116.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(6-amino-1H-indol-3-yl)sulfonyl]-1,4-diazepan-2-one
CID 66000546
5-amino-2-(4-hydroxypiperidin-1-yl)sulfonylbenzonitrile
CID 43255805
4-(4-amino-2-bromophenyl)sulfonylpiperazin-2-one
CID 43255788
5-amino-2-(4-cyclopropylpiperazin-1-yl)sulfonylbenzonitrile
CID 61139712
3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 62898760
5-amino-2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 62918180
4-(5-amino-2-bromophenyl)sulfonylpiperazin-2-one
CID 65202086
5-bromo-2-piperazin-1-ylsulfonylbenzonitrile
CID 164863865
4-(2-amino-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one
CID 65361241
4-(4-amino-2-methoxyphenyl)sulfonylpiperazin-2-one
CID 43257198
5-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 64568412
5-amino-2-(4-ethoxypiperidin-1-yl)sulfonylbenzonitrile
CID 61219773

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile?
The IUPAC name of 5-amino-2-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile (CID 65360997) is 5-amino-2-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile.
What is the SMILES notation for 5-amino-2-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile?
The canonical SMILES for 5-amino-2-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile is N#Cc1cc(N)ccc1S(=O)(=O)N1CCCNC(=O)C1.
What is the InChIKey of 5-amino-2-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile?
The InChIKey is VHERGMAEBOYCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c13-7-9-6-10(14)2-3-11(9)20(18,19)16-5-1-4-15-12(17)8-16/h2-3,6H,1,4-5,8,14H2,(H,15,17).
What are the key properties of 5-amino-2-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile?
5-amino-2-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile has a molecular weight of 294.34 g/mol, XLogP of -0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 65360997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).