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

C12H13N3O3S — CID 62898760

IUPAC3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCCNC(=O)C2)c1
InChIInChI=1S/C12H13N3O3S/c13-8-10-3-1-4-11(7-10)19(17,18)15-6-2-5-14-12(16)9-15/h1,3-4,7H,2,5-6,9H2,(H,14,16)
InChIKeyOFYMESKOXJKPLM-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.07
Rot. Bonds2

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

3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile (PubChem CID 62898760) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile
PubChem CID62898760
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCCNC(=O)C2)c1
InChIInChI=1S/C12H13N3O3S/c13-8-10-3-1-4-11(7-10)19(17,18)15-6-2-5-14-12(16)9-15/h1,3-4,7H,2,5-6,9H2,(H,14,16)
InChIKeyOFYMESKOXJKPLM-UHFFFAOYSA-N
XLogP0.07
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
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5-amino-2-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 65360997
4-(4-iodophenyl)sulfonyl-1,4-diazepan-2-one
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4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepan-2-one
CID 103697549
3-(3,5-dimethylpiperazin-1-yl)sulfonylbenzonitrile
CID 63873096
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzonitrile
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3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
CID 7975716
3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
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3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
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(3S)-1-(3-cyanophenyl)sulfonyl-N,N-dimethylpiperidine-3-carboxamide
CID 94801085

Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile?
The IUPAC name of 3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile (CID 62898760) is 3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile.
What is the SMILES notation for 3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile?
The canonical SMILES for 3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)N2CCCNC(=O)C2)c1.
What is the InChIKey of 3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile?
The InChIKey is OFYMESKOXJKPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c13-8-10-3-1-4-11(7-10)19(17,18)15-6-2-5-14-12(16)9-15/h1,3-4,7H,2,5-6,9H2,(H,14,16).
What are the key properties of 3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile?
3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile has a molecular weight of 279.32 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 62898760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).