3-fluoro-N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]benzenesulfonamide

C19H23FN2O5S — CID 140641197

IUPAC3-fluoro-N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]benzenesulfonamide
SMILESO=S(=O)(NC1CN(CCOC2=CCCC3=C2OCCO3)C1)c1cccc(F)c1
InChIInChI=1S/C19H23FN2O5S/c20-14-3-1-4-16(11-14)28(23,24)21-15-12-22(13-15)7-8-25-17-5-2-6-18-19(17)27-10-9-26-18/h1,3-5,11,15,21H,2,6-10,12-13H2
InChIKeyYGDIHAKDSGEZAO-UHFFFAOYSA-N
MW410.47 g/mol
LogP1.74
Rot. Bonds7

About 3-fluoro-N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]benzenesulfonamide

3-fluoro-N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]benzenesulfonamide (PubChem CID 140641197) has the molecular formula C19H23FN2O5S and a molecular weight of 410.47 g/mol. Its IUPAC name is 3-fluoro-N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]benzenesulfonamide
PubChem CID140641197
Molecular FormulaC19H23FN2O5S
Molecular Weight410.47 g/mol
Exact Mass410.13
IUPAC Name3-fluoro-N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]benzenesulfonamide
SMILESO=S(=O)(NC1CN(CCOC2=CCCC3=C2OCCO3)C1)c1cccc(F)c1
InChIInChI=1S/C19H23FN2O5S/c20-14-3-1-4-16(11-14)28(23,24)21-15-12-22(13-15)7-8-25-17-5-2-6-18-19(17)27-10-9-26-18/h1,3-5,11,15,21H,2,6-10,12-13H2
InChIKeyYGDIHAKDSGEZAO-UHFFFAOYSA-N
XLogP1.74
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]naphthalene-2-sulfonamide
CID 140641191
N-[1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]-3-methylbenzenesulfonamide
CID 71151728
N-cyclooctyl-3-fluorobenzenesulfonamide
CID 26948335
4-chloro-N-[1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]benzenesulfonamide
CID 71151710
N-(4-aminocyclohexyl)-3-fluorobenzenesulfonamide;hydrochloride
CID 119970669
3-fluoro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685503
3-fluoro-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 84551613
3-fluoro-N-(1-methylsulfonylpiperidin-3-yl)benzenesulfonamide
CID 47958214
N-(4-bromocyclohexyl)-3-fluorobenzenesulfonamide
CID 113271378
4-fluoro-N-[1-[2-(3-methylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
CID 37219437
4-fluoro-N-[1-(2-phenoxyethyl)pyrrolidin-3-yl]benzenesulfonamide
CID 71456782
3-fluoro-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzenesulfonamide
CID 133269920

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]benzenesulfonamide (CID 140641197) is 3-fluoro-N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]benzenesulfonamide is O=S(=O)(NC1CN(CCOC2=CCCC3=C2OCCO3)C1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]benzenesulfonamide?
The InChIKey is YGDIHAKDSGEZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O5S/c20-14-3-1-4-16(11-14)28(23,24)21-15-12-22(13-15)7-8-25-17-5-2-6-18-19(17)27-10-9-26-18/h1,3-5,11,15,21H,2,6-10,12-13H2.
What are the key properties of 3-fluoro-N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]benzenesulfonamide?
3-fluoro-N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]benzenesulfonamide has a molecular weight of 410.47 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[1-[2-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 140641197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).