3-(4,4-dimethylazepan-1-yl)sulfonyl-1H-pyridin-4-one

C13H20N2O3S — CID 65281865

IUPAC3-(4,4-dimethylazepan-1-yl)sulfonyl-1H-pyridin-4-one
SMILESCC1(C)CCCN(S(=O)(=O)c2c[nH]ccc2=O)CC1
InChIInChI=1S/C13H20N2O3S/c1-13(2)5-3-8-15(9-6-13)19(17,18)12-10-14-7-4-11(12)16/h4,7,10H,3,5-6,8-9H2,1-2H3,(H,14,16)
InChIKeyIGWQUZHRKQAVRU-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.58
Rot. Bonds2

About 3-(4,4-dimethylazepan-1-yl)sulfonyl-1H-pyridin-4-one

3-(4,4-dimethylazepan-1-yl)sulfonyl-1H-pyridin-4-one (PubChem CID 65281865) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-(4,4-dimethylazepan-1-yl)sulfonyl-1H-pyridin-4-one.

Molecular Properties

Compound Name3-(4,4-dimethylazepan-1-yl)sulfonyl-1H-pyridin-4-one
PubChem CID65281865
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name3-(4,4-dimethylazepan-1-yl)sulfonyl-1H-pyridin-4-one
SMILESCC1(C)CCCN(S(=O)(=O)c2c[nH]ccc2=O)CC1
InChIInChI=1S/C13H20N2O3S/c1-13(2)5-3-8-15(9-6-13)19(17,18)12-10-14-7-4-11(12)16/h4,7,10H,3,5-6,8-9H2,1-2H3,(H,14,16)
InChIKeyIGWQUZHRKQAVRU-UHFFFAOYSA-N
XLogP1.58
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylazepan-1-yl)sulfonyl-1H-pyridin-4-one?
The IUPAC name of 3-(4,4-dimethylazepan-1-yl)sulfonyl-1H-pyridin-4-one (CID 65281865) is 3-(4,4-dimethylazepan-1-yl)sulfonyl-1H-pyridin-4-one.
What is the SMILES notation for 3-(4,4-dimethylazepan-1-yl)sulfonyl-1H-pyridin-4-one?
The canonical SMILES for 3-(4,4-dimethylazepan-1-yl)sulfonyl-1H-pyridin-4-one is CC1(C)CCCN(S(=O)(=O)c2c[nH]ccc2=O)CC1.
What is the InChIKey of 3-(4,4-dimethylazepan-1-yl)sulfonyl-1H-pyridin-4-one?
The InChIKey is IGWQUZHRKQAVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-13(2)5-3-8-15(9-6-13)19(17,18)12-10-14-7-4-11(12)16/h4,7,10H,3,5-6,8-9H2,1-2H3,(H,14,16).
What are the key properties of 3-(4,4-dimethylazepan-1-yl)sulfonyl-1H-pyridin-4-one?
3-(4,4-dimethylazepan-1-yl)sulfonyl-1H-pyridin-4-one has a molecular weight of 284.38 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylazepan-1-yl)sulfonyl-1H-pyridin-4-one is sourced from PubChem (CID 65281865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).