3-chloro-5-(4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one

C12H17ClN2O3S — CID 64608867

IUPAC3-chloro-5-(4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one
SMILESCC1CCCN(S(=O)(=O)c2c[nH]c(=O)c(Cl)c2)CC1
InChIInChI=1S/C12H17ClN2O3S/c1-9-3-2-5-15(6-4-9)19(17,18)10-7-11(13)12(16)14-8-10/h7-9H,2-6H2,1H3,(H,14,16)
InChIKeyMTFMWDZEFDCJIJ-UHFFFAOYSA-N
MW304.80 g/mol
LogP1.84
Rot. Bonds2

About 3-chloro-5-(4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one

3-chloro-5-(4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one (PubChem CID 64608867) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is 3-chloro-5-(4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-chloro-5-(4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one
PubChem CID64608867
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Name3-chloro-5-(4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one
SMILESCC1CCCN(S(=O)(=O)c2c[nH]c(=O)c(Cl)c2)CC1
InChIInChI=1S/C12H17ClN2O3S/c1-9-3-2-5-15(6-4-9)19(17,18)10-7-11(13)12(16)14-8-10/h7-9H,2-6H2,1H3,(H,14,16)
InChIKeyMTFMWDZEFDCJIJ-UHFFFAOYSA-N
XLogP1.84
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-5-(4-ethylazepan-1-yl)sulfonyl-1H-pyridin-2-one
CID 64609062
3-chloro-5-[3-(trifluoromethyl)piperidin-1-yl]sulfonyl-1H-pyridin-2-one
CID 64608278
3-chloro-5-(4-methylsulfonylpiperazin-1-yl)sulfonyl-1H-pyridin-2-one
CID 64607501
3-chloro-5-(2,6-dimethylpiperidin-1-yl)sulfonyl-1H-pyridin-2-one
CID 64606339
methyl 1-[(5-chloro-6-oxo-1H-pyridin-3-yl)sulfonyl]piperidine-4-carboxylate
CID 64607854
3-chloro-5-piperazin-1-ylsulfonyl-1H-pyridin-2-one
CID 95434185
3-chloro-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-1H-pyridin-2-one
CID 64608490
1-(2-chloropyrimidin-5-yl)sulfonyl-4-methylazepane
CID 55249605
3-chloro-5-(4-propylpiperazin-1-yl)sulfonyl-1H-pyridin-2-one
CID 64608428
1-(4-bromo-2-chlorophenyl)sulfonyl-4-methylazepane
CID 62044969
3-chloro-5-(3-methylmorpholin-4-yl)sulfonyl-1H-pyridin-2-one
CID 64606726
3-chloro-5-(2,2-dimethylmorpholin-4-yl)sulfonyl-1H-pyridin-2-one
CID 64607116

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one?
The IUPAC name of 3-chloro-5-(4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one (CID 64608867) is 3-chloro-5-(4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one.
What is the SMILES notation for 3-chloro-5-(4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one?
The canonical SMILES for 3-chloro-5-(4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one is CC1CCCN(S(=O)(=O)c2c[nH]c(=O)c(Cl)c2)CC1.
What is the InChIKey of 3-chloro-5-(4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one?
The InChIKey is MTFMWDZEFDCJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c1-9-3-2-5-15(6-4-9)19(17,18)10-7-11(13)12(16)14-8-10/h7-9H,2-6H2,1H3,(H,14,16).
What are the key properties of 3-chloro-5-(4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one?
3-chloro-5-(4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one has a molecular weight of 304.80 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one is sourced from PubChem (CID 64608867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).