4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3,3-dimethyl-1,4-oxazepane

C13H17FN2O5S — CID 154881283

IUPAC4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3,3-dimethyl-1,4-oxazepane
SMILESCC1(C)COCCCN1C(=O)c1cncc(OS(=O)(=O)F)c1
InChIInChI=1S/C13H17FN2O5S/c1-13(2)9-20-5-3-4-16(13)12(17)10-6-11(8-15-7-10)21-22(14,18)19/h6-8H,3-5,9H2,1-2H3
InChIKeyIRWCGFAEWPABRT-UHFFFAOYSA-N
MW332.35 g/mol
LogP1.32
Rot. Bonds3

About 4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3,3-dimethyl-1,4-oxazepane

4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3,3-dimethyl-1,4-oxazepane (PubChem CID 154881283) has the molecular formula C13H17FN2O5S and a molecular weight of 332.35 g/mol. Its IUPAC name is 4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3,3-dimethyl-1,4-oxazepane.

Molecular Properties

Compound Name4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3,3-dimethyl-1,4-oxazepane
PubChem CID154881283
Molecular FormulaC13H17FN2O5S
Molecular Weight332.35 g/mol
Exact Mass332.08
IUPAC Name4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3,3-dimethyl-1,4-oxazepane
SMILESCC1(C)COCCCN1C(=O)c1cncc(OS(=O)(=O)F)c1
InChIInChI=1S/C13H17FN2O5S/c1-13(2)9-20-5-3-4-16(13)12(17)10-6-11(8-15-7-10)21-22(14,18)19/h6-8H,3-5,9H2,1-2H3
InChIKeyIRWCGFAEWPABRT-UHFFFAOYSA-N
XLogP1.32
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3-methyl-1,4-thiazepane
CID 154880884
(3,5-dimethoxyphenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 112507350
3-fluorosulfonyloxy-5-[2-(methoxymethyl)piperidine-1-carbonyl]pyridine
CID 154881440
3-[(2,2-dimethyloxan-4-yl)carbamoyl]-5-fluorosulfonyloxypyridine
CID 154880990
3-[di(propan-2-yl)carbamoyl]-5-fluorosulfonyloxypyridine
CID 154881437
3-fluorosulfonyloxy-5-[methyl(propan-2-yl)carbamoyl]pyridine
CID 154880858
1-(5-fluorosulfonyloxypyridine-3-carbonyl)-2,3-dihydro-1-benzazepine
CID 146097143
3-[[(3S)-1-ethylpiperidin-3-yl]carbamoyl]-5-fluorosulfonyloxypyridine
CID 167892659
(3-amino-4-pyridinyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 105069397
3-fluorosulfonyloxy-5-(spiro[2.5]octan-7-ylcarbamoyl)pyridine
CID 154881507
(3,3-dimethylmorpholin-4-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 110353758
3-[[(2R,4R)-2-ethyloxan-4-yl]carbamoyl]-5-fluorosulfonyloxypyridine
CID 154881252

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3,3-dimethyl-1,4-oxazepane?
The IUPAC name of 4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3,3-dimethyl-1,4-oxazepane (CID 154881283) is 4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3,3-dimethyl-1,4-oxazepane.
What is the SMILES notation for 4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3,3-dimethyl-1,4-oxazepane?
The canonical SMILES for 4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3,3-dimethyl-1,4-oxazepane is CC1(C)COCCCN1C(=O)c1cncc(OS(=O)(=O)F)c1.
What is the InChIKey of 4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3,3-dimethyl-1,4-oxazepane?
The InChIKey is IRWCGFAEWPABRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O5S/c1-13(2)9-20-5-3-4-16(13)12(17)10-6-11(8-15-7-10)21-22(14,18)19/h6-8H,3-5,9H2,1-2H3.
What are the key properties of 4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3,3-dimethyl-1,4-oxazepane?
4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3,3-dimethyl-1,4-oxazepane has a molecular weight of 332.35 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3,3-dimethyl-1,4-oxazepane is sourced from PubChem (CID 154881283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).