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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-dibromophenyl)sulfonyl-4,4-dimethylazepane
CID 65282364
[2-(4,4-dimethylazepan-1-yl)sulfonylphenyl]hydrazine
CID 65282986
3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-pyridin-4-one
CID 64597440
3-bromo-4-(4,4-dimethylazepan-1-yl)sulfonylaniline
CID 65283466
1-[(2-chloro-3-pyridinyl)sulfonyl]-4,4-dimethylazepane
CID 65280982
2-(4,4-dimethylpiperidin-1-yl)sulfonylphenol
CID 81245578
[3-(4,4-dimethylazepan-1-yl)sulfonyl-4-pyridinyl]hydrazine
CID 65282984
1-[4-(bromomethyl)phenyl]sulfonyl-4,4-dimethylazepane
CID 65481831
4-chloro-5-(4,4-dimethylazepan-1-yl)sulfonyl-2-fluoroaniline
CID 65283511
1-(2-bromophenyl)sulfonyl-4,4-dimethylpiperidine
CID 62922388
2-(4,4-dimethylpiperidin-1-yl)sulfonylbenzenesulfonamide
CID 62929979
3-[2-(hydroxymethyl)morpholin-4-yl]sulfonyl-1H-pyridin-4-one
CID 81208935

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).