4-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]morpholine

C13H15FN2O3S2 — CID 44604971

IUPAC4-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]morpholine
SMILESO=S(=O)(c1nc2ccccc2s1)C(F)CN1CCOCC1
InChIInChI=1S/C13H15FN2O3S2/c14-12(9-16-5-7-19-8-6-16)21(17,18)13-15-10-3-1-2-4-11(10)20-13/h1-4,12H,5-9H2
InChIKeyDJXOYIPGHSSLDS-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.70
Rot. Bonds4

About 4-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]morpholine

4-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]morpholine (PubChem CID 44604971) has the molecular formula C13H15FN2O3S2 and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]morpholine.

Molecular Properties

Compound Name4-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]morpholine
PubChem CID44604971
Molecular FormulaC13H15FN2O3S2
Molecular Weight330.41 g/mol
Exact Mass330.05
IUPAC Name4-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]morpholine
SMILESO=S(=O)(c1nc2ccccc2s1)C(F)CN1CCOCC1
InChIInChI=1S/C13H15FN2O3S2/c14-12(9-16-5-7-19-8-6-16)21(17,18)13-15-10-3-1-2-4-11(10)20-13/h1-4,12H,5-9H2
InChIKeyDJXOYIPGHSSLDS-UHFFFAOYSA-N
XLogP1.70
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-fluorobutylsulfonyl)-1,3-benzothiazole
CID 44605360
N-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]prop-2-en-1-amine
CID 44604973
1-(1,3-benzothiazol-2-yl)-3-(1-morpholin-4-ylpropan-2-yl)urea
CID 51080589
2-(1-phenylethylsulfonyl)-1,3-benzothiazole
CID 13383609
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(1-morpholin-4-ylpropan-2-yl)butanamide
CID 112827377
2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoro-1-phenylethanone
CID 42646384
ethyl (2R)-2-[[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]amino]-3-methylbutanoate
CID 44605180
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylsulfonyl]-1,3-benzothiazole
CID 11313020
4-[(2R)-2-fluoro-2-phenylethyl]morpholine
CID 134934166
2-cyclopentylsulfonyl-1,3-benzothiazole
CID 101459308
2-prop-2-enylsulfonyl-1,3-benzothiazole
CID 701066
[(3S,4S)-1-(1,3-benzothiazol-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 133117010

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]morpholine?
The IUPAC name of 4-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]morpholine (CID 44604971) is 4-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]morpholine.
What is the SMILES notation for 4-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]morpholine?
The canonical SMILES for 4-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]morpholine is O=S(=O)(c1nc2ccccc2s1)C(F)CN1CCOCC1.
What is the InChIKey of 4-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]morpholine?
The InChIKey is DJXOYIPGHSSLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3S2/c14-12(9-16-5-7-19-8-6-16)21(17,18)13-15-10-3-1-2-4-11(10)20-13/h1-4,12H,5-9H2.
What are the key properties of 4-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]morpholine?
4-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]morpholine has a molecular weight of 330.41 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]morpholine is sourced from PubChem (CID 44604971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).