2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]acetonitrile

C8H13N3O3S — CID 102847384

IUPAC2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]acetonitrile
SMILESCN1CCCN(S(=O)(=O)CC#N)CC1=O
InChIInChI=1S/C8H13N3O3S/c1-10-4-2-5-11(7-8(10)12)15(13,14)6-3-9/h2,4-7H2,1H3
InChIKeyYKMIESNHLWBBOV-UHFFFAOYSA-N
MW231.28 g/mol
LogP-1.00
Rot. Bonds2

About 2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]acetonitrile

2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]acetonitrile (PubChem CID 102847384) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is 2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]acetonitrile.

Molecular Properties

Compound Name2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]acetonitrile
PubChem CID102847384
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Name2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]acetonitrile
SMILESCN1CCCN(S(=O)(=O)CC#N)CC1=O
InChIInChI=1S/C8H13N3O3S/c1-10-4-2-5-11(7-8(10)12)15(13,14)6-3-9/h2,4-7H2,1H3
InChIKeyYKMIESNHLWBBOV-UHFFFAOYSA-N
XLogP-1.00
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 5-1.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-aminophenyl)methylsulfonyl]-1-methyl-1,4-diazepan-2-one
CID 102888192
3-(4-methyl-3-oxo-1,4-diazepan-1-yl)-3-oxopropanenitrile
CID 102889015
1-methyl-4-pyrrolidin-3-ylsulfonyl-1,4-diazepan-2-one
CID 102893007
2-(4-methyl-3-oxopiperazin-1-yl)acetonitrile
CID 64680343
4-[(4-amino-3-pyridinyl)sulfonyl]-1-methyl-1,4-diazepan-2-one
CID 102892173
1-methyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one
CID 64693876
2-chloro-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanenitrile
CID 102889052
methanesulfonic acid;1-methylpyrrolidin-2-one;hydrate
CID 131725232
4-(2-bromo-4-methylphenyl)sulfonyl-1-methyl-1,4-diazepan-2-one
CID 102847434
1-methyl-4-[[4-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-2-one
CID 102892159
4-[5-(aminomethyl)-2-methylphenyl]sulfonyl-1-methyl-1,4-diazepan-2-one
CID 102888753
4-(3-amino-2,4-difluorophenyl)sulfonyl-1-methyl-1,4-diazepan-2-one
CID 107343955

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]acetonitrile?
The IUPAC name of 2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]acetonitrile (CID 102847384) is 2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]acetonitrile.
What is the SMILES notation for 2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]acetonitrile?
The canonical SMILES for 2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]acetonitrile is CN1CCCN(S(=O)(=O)CC#N)CC1=O.
What is the InChIKey of 2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]acetonitrile?
The InChIKey is YKMIESNHLWBBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-10-4-2-5-11(7-8(10)12)15(13,14)6-3-9/h2,4-7H2,1H3.
What are the key properties of 2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]acetonitrile?
2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]acetonitrile has a molecular weight of 231.28 g/mol, XLogP of -1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]acetonitrile is sourced from PubChem (CID 102847384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).