(3R)-3-ethyl-4-[(5-methyl-3-pyridinyl)sulfonyl]-1,4-diazepan-2-one

C13H19N3O3S — CID 139017835

IUPAC(3R)-3-ethyl-4-[(5-methyl-3-pyridinyl)sulfonyl]-1,4-diazepan-2-one
SMILESCC[C@@H]1C(=O)NCCCN1S(=O)(=O)c1cncc(C)c1
InChIInChI=1S/C13H19N3O3S/c1-3-12-13(17)15-5-4-6-16(12)20(18,19)11-7-10(2)8-14-9-11/h7-9,12H,3-6H2,1-2H3,(H,15,17)/t12-/m1/s1
InChIKeyWKOGKTKEGHKSNS-GFCCVEGCSA-N
MW297.38 g/mol
LogP0.68
Rot. Bonds3

About (3R)-3-ethyl-4-[(5-methyl-3-pyridinyl)sulfonyl]-1,4-diazepan-2-one

(3R)-3-ethyl-4-[(5-methyl-3-pyridinyl)sulfonyl]-1,4-diazepan-2-one (PubChem CID 139017835) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is (3R)-3-ethyl-4-[(5-methyl-3-pyridinyl)sulfonyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3R)-3-ethyl-4-[(5-methyl-3-pyridinyl)sulfonyl]-1,4-diazepan-2-one
PubChem CID139017835
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name(3R)-3-ethyl-4-[(5-methyl-3-pyridinyl)sulfonyl]-1,4-diazepan-2-one
SMILESCC[C@@H]1C(=O)NCCCN1S(=O)(=O)c1cncc(C)c1
InChIInChI=1S/C13H19N3O3S/c1-3-12-13(17)15-5-4-6-16(12)20(18,19)11-7-10(2)8-14-9-11/h7-9,12H,3-6H2,1-2H3,(H,15,17)/t12-/m1/s1
InChIKeyWKOGKTKEGHKSNS-GFCCVEGCSA-N
XLogP0.68
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-ethyl-1,4-diazepan-2-one
CID 146133521
4-(3,5-difluorophenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63600178
4-[(6-amino-3-pyridinyl)sulfonyl]-3-ethylpiperazin-2-one
CID 63604435
3-ethyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-2-one
CID 63601722
(3S)-3-ethyl-4-[(5-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one
CID 146139687
3-ethyl-4-(2-methyl-1-propylimidazol-4-yl)sulfonylpiperazin-2-one
CID 63601891
4-(3-bromo-4-chlorophenyl)sulfonyl-3-ethylpiperazin-2-one
CID 106546001
3-ethyl-4-[4-(ethylamino)phenyl]sulfonylpiperazin-2-one
CID 63604777
4-(3-bromo-4-methoxyphenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63600524
4-(5-amino-2-methylphenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63600786
(3S)-3-ethyl-4-[5-(methoxymethyl)pyridine-3-carbonyl]-1,4-diazepan-2-one
CID 138024641
4-(4-amino-2,6-difluorophenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63600449

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-4-[(5-methyl-3-pyridinyl)sulfonyl]-1,4-diazepan-2-one?
The IUPAC name of (3R)-3-ethyl-4-[(5-methyl-3-pyridinyl)sulfonyl]-1,4-diazepan-2-one (CID 139017835) is (3R)-3-ethyl-4-[(5-methyl-3-pyridinyl)sulfonyl]-1,4-diazepan-2-one.
What is the SMILES notation for (3R)-3-ethyl-4-[(5-methyl-3-pyridinyl)sulfonyl]-1,4-diazepan-2-one?
The canonical SMILES for (3R)-3-ethyl-4-[(5-methyl-3-pyridinyl)sulfonyl]-1,4-diazepan-2-one is CC[C@@H]1C(=O)NCCCN1S(=O)(=O)c1cncc(C)c1.
What is the InChIKey of (3R)-3-ethyl-4-[(5-methyl-3-pyridinyl)sulfonyl]-1,4-diazepan-2-one?
The InChIKey is WKOGKTKEGHKSNS-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-3-12-13(17)15-5-4-6-16(12)20(18,19)11-7-10(2)8-14-9-11/h7-9,12H,3-6H2,1-2H3,(H,15,17)/t12-/m1/s1.
What are the key properties of (3R)-3-ethyl-4-[(5-methyl-3-pyridinyl)sulfonyl]-1,4-diazepan-2-one?
(3R)-3-ethyl-4-[(5-methyl-3-pyridinyl)sulfonyl]-1,4-diazepan-2-one has a molecular weight of 297.38 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethyl-4-[(5-methyl-3-pyridinyl)sulfonyl]-1,4-diazepan-2-one is sourced from PubChem (CID 139017835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).