1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanone

C12H16FN3O3S — CID 103299923

IUPAC1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(S(=O)(=O)c2ncccc2F)CC1
InChIInChI=1S/C12H16FN3O3S/c1-10(17)15-6-3-7-16(9-8-15)20(18,19)12-11(13)4-2-5-14-12/h2,4-5H,3,6-9H2,1H3
InChIKeyBQVIJHQATMWUEN-UHFFFAOYSA-N
MW301.34 g/mol
LogP0.46
Rot. Bonds2

About 1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanone

1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 103299923) has the molecular formula C12H16FN3O3S and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanone
PubChem CID103299923
Molecular FormulaC12H16FN3O3S
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC Name1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(S(=O)(=O)c2ncccc2F)CC1
InChIInChI=1S/C12H16FN3O3S/c1-10(17)15-6-3-7-16(9-8-15)20(18,19)12-11(13)4-2-5-14-12/h2,4-5H,3,6-9H2,1H3
InChIKeyBQVIJHQATMWUEN-UHFFFAOYSA-N
XLogP0.46
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-fluoro-2-pyridinyl)sulfonyl]azocane
CID 103299166
1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane
CID 103299683
2-[4-[(3-fluoro-2-pyridinyl)sulfonyl]piperazin-1-yl]-N-methylacetamide
CID 103299364
1-[4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanone
CID 106594245
1-[(3-fluoro-2-pyridinyl)sulfonyl]-N,N-dimethylpiperidine-4-carboxamide
CID 103299708
2-[1-[(3-fluoro-2-pyridinyl)sulfonyl]piperidin-4-yl]acetic acid
CID 103298867
1-[(3-fluoro-2-pyridinyl)sulfonyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 103299442
2-[(3-fluoro-2-pyridinyl)sulfonyl]-1,3,4,5-tetrahydro-2-benzazepine
CID 103300054
[1-[(3-fluoro-2-pyridinyl)sulfonyl]piperidin-3-yl]methanol
CID 103299267
N-[[1-[(3-fluoro-2-pyridinyl)sulfonyl]piperidin-3-yl]methyl]ethanamine
CID 103308642
1-[(3-fluoro-2-pyridinyl)sulfonyl]piperidine-3-sulfonamide
CID 103302923
2-[1-[(3-fluoro-2-pyridinyl)sulfonyl]piperidin-4-yl]-N-methylethanamine
CID 103302531

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanone (CID 103299923) is 1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(S(=O)(=O)c2ncccc2F)CC1.
What is the InChIKey of 1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is BQVIJHQATMWUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3S/c1-10(17)15-6-3-7-16(9-8-15)20(18,19)12-11(13)4-2-5-14-12/h2,4-5H,3,6-9H2,1H3.
What are the key properties of 1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 301.34 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 103299923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).