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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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).