4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3-methyl-1,4-thiazepane

C12H15FN2O4S2 — CID 154880884

IUPAC4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3-methyl-1,4-thiazepane
SMILESCC1CSCCCN1C(=O)c1cncc(OS(=O)(=O)F)c1
InChIInChI=1S/C12H15FN2O4S2/c1-9-8-20-4-2-3-15(9)12(16)10-5-11(7-14-6-10)19-21(13,17)18/h5-7,9H,2-4,8H2,1H3
InChIKeyCVWWBEWIORZPPX-UHFFFAOYSA-N
MW334.39 g/mol
LogP1.64
Rot. Bonds3

About 4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3-methyl-1,4-thiazepane

4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3-methyl-1,4-thiazepane (PubChem CID 154880884) has the molecular formula C12H15FN2O4S2 and a molecular weight of 334.39 g/mol. Its IUPAC name is 4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3-methyl-1,4-thiazepane.

Molecular Properties

Compound Name4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3-methyl-1,4-thiazepane
PubChem CID154880884
Molecular FormulaC12H15FN2O4S2
Molecular Weight334.39 g/mol
Exact Mass334.05
IUPAC Name4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3-methyl-1,4-thiazepane
SMILESCC1CSCCCN1C(=O)c1cncc(OS(=O)(=O)F)c1
InChIInChI=1S/C12H15FN2O4S2/c1-9-8-20-4-2-3-15(9)12(16)10-5-11(7-14-6-10)19-21(13,17)18/h5-7,9H,2-4,8H2,1H3
InChIKeyCVWWBEWIORZPPX-UHFFFAOYSA-N
XLogP1.64
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-fluorosulfonyloxy-5-[2-(methoxymethyl)piperidine-1-carbonyl]pyridine
CID 154881440
3-cyclopropyl-4-(5-fluorosulfonyloxypyridine-3-carbonyl)morpholine
CID 154881502
4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3,3-dimethyl-1,4-oxazepane
CID 154881283
3-[di(propan-2-yl)carbamoyl]-5-fluorosulfonyloxypyridine
CID 154881437
1-(5-fluorosulfonyloxypyridine-3-carbonyl)-2,3-dihydro-1-benzazepine
CID 146097143
3-[[(3S)-1-ethylpiperidin-3-yl]carbamoyl]-5-fluorosulfonyloxypyridine
CID 167892659
3-fluorosulfonyloxy-5-[methyl(propan-2-yl)carbamoyl]pyridine
CID 154880858
(5-amino-3-pyridinyl)-(2-methylpiperidin-1-yl)methanone
CID 102568289
[5-(4-methylphenyl)-3-pyridinyl]-(2-methylpyrrolidin-1-yl)methanone
CID 10446398
[5-(3,5-dichlorophenyl)-3-pyridinyl]-(2-methylpyrrolidin-1-yl)methanone
CID 24885402
3-(cyclohex-3-en-1-ylcarbamoyl)-5-fluorosulfonyloxypyridine
CID 166417226
3-fluorosulfonyloxy-5-[(2-methylcyclopentanecarbonyl)amino]pyridine
CID 166419597

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3-methyl-1,4-thiazepane?
The IUPAC name of 4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3-methyl-1,4-thiazepane (CID 154880884) is 4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3-methyl-1,4-thiazepane.
What is the SMILES notation for 4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3-methyl-1,4-thiazepane?
The canonical SMILES for 4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3-methyl-1,4-thiazepane is CC1CSCCCN1C(=O)c1cncc(OS(=O)(=O)F)c1.
What is the InChIKey of 4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3-methyl-1,4-thiazepane?
The InChIKey is CVWWBEWIORZPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4S2/c1-9-8-20-4-2-3-15(9)12(16)10-5-11(7-14-6-10)19-21(13,17)18/h5-7,9H,2-4,8H2,1H3.
What are the key properties of 4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3-methyl-1,4-thiazepane?
4-(5-fluorosulfonyloxypyridine-3-carbonyl)-3-methyl-1,4-thiazepane has a molecular weight of 334.39 g/mol, XLogP of 1.64, 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-methyl-1,4-thiazepane is sourced from PubChem (CID 154880884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).