1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane

C13H20FN3O3S — CID 103299683

IUPAC1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane
SMILESCOCCN1CCCN(S(=O)(=O)c2ncccc2F)CC1
InChIInChI=1S/C13H20FN3O3S/c1-20-11-10-16-6-3-7-17(9-8-16)21(18,19)13-12(14)4-2-5-15-13/h2,4-5H,3,6-11H2,1H3
InChIKeyYYYSTULWGBCSQG-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.56
Rot. Bonds5

About 1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane

1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane (PubChem CID 103299683) has the molecular formula C13H20FN3O3S and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane
PubChem CID103299683
Molecular FormulaC13H20FN3O3S
Molecular Weight317.39 g/mol
Exact Mass317.12
IUPAC Name1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane
SMILESCOCCN1CCCN(S(=O)(=O)c2ncccc2F)CC1
InChIInChI=1S/C13H20FN3O3S/c1-20-11-10-16-6-3-7-17(9-8-16)21(18,19)13-12(14)4-2-5-15-13/h2,4-5H,3,6-11H2,1H3
InChIKeyYYYSTULWGBCSQG-UHFFFAOYSA-N
XLogP0.56
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-fluoro-2-pyridinyl)sulfonyl]azocane
CID 103299166
1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanone
CID 103299923
1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 103299442
2-[4-[(3-fluoro-2-pyridinyl)sulfonyl]piperazin-1-yl]-N-methylacetamide
CID 103299364
1-ethylsulfonyl-4-(2-methoxyethyl)-1,4-diazepane
CID 64587097
1-(3-fluoro-2-pyridinyl)-4-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]piperazine
CID 50976058
7-[6-[[4-(2-methoxyethyl)-1,4-diazepan-1-yl]sulfonyl]-1H-benzimidazol-2-yl]-6-methylquinoline
CID 155312435
2-[1-[(3-fluoro-2-pyridinyl)sulfonyl]piperidin-4-yl]-N-methylethanamine
CID 103302531
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane
CID 60960310
1-(bromomethylsulfonyl)-4-(2-methoxyethyl)-1,4-diazepane
CID 83083609
2-[(3-fluoro-2-pyridinyl)sulfonyl]-1,3,4,5-tetrahydro-2-benzazepine
CID 103300054
3-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-sulfonamide
CID 103299367

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane?
The IUPAC name of 1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane (CID 103299683) is 1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane.
What is the SMILES notation for 1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane?
The canonical SMILES for 1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane is COCCN1CCCN(S(=O)(=O)c2ncccc2F)CC1.
What is the InChIKey of 1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane?
The InChIKey is YYYSTULWGBCSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O3S/c1-20-11-10-16-6-3-7-17(9-8-16)21(18,19)13-12(14)4-2-5-15-13/h2,4-5H,3,6-11H2,1H3.
What are the key properties of 1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane?
1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane has a molecular weight of 317.39 g/mol, XLogP of 0.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane is sourced from PubChem (CID 103299683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).