4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chlorophenyl]sulfonylmorpholine

C18H17ClN2O4S2 — CID 2400285

IUPAC4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chlorophenyl]sulfonylmorpholine
SMILESO=S(=O)(c1ccc(OCc2nc3ccccc3s2)c(Cl)c1)N1CCOCC1
InChIInChI=1S/C18H17ClN2O4S2/c19-14-11-13(27(22,23)21-7-9-24-10-8-21)5-6-16(14)25-12-18-20-15-3-1-2-4-17(15)26-18/h1-6,11H,7-10,12H2
InChIKeyGGJNSOLGJUCUGC-UHFFFAOYSA-N
MW424.93 g/mol
LogP3.55
Rot. Bonds5

About 4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chlorophenyl]sulfonylmorpholine

4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chlorophenyl]sulfonylmorpholine (PubChem CID 2400285) has the molecular formula C18H17ClN2O4S2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chlorophenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chlorophenyl]sulfonylmorpholine
PubChem CID2400285
Molecular FormulaC18H17ClN2O4S2
Molecular Weight424.93 g/mol
Exact Mass424.03
IUPAC Name4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chlorophenyl]sulfonylmorpholine
SMILESO=S(=O)(c1ccc(OCc2nc3ccccc3s2)c(Cl)c1)N1CCOCC1
InChIInChI=1S/C18H17ClN2O4S2/c19-14-11-13(27(22,23)21-7-9-24-10-8-21)5-6-16(14)25-12-18-20-15-3-1-2-4-17(15)26-18/h1-6,11H,7-10,12H2
InChIKeyGGJNSOLGJUCUGC-UHFFFAOYSA-N
XLogP3.55
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chlorophenyl]sulfonylmorpholine?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chlorophenyl]sulfonylmorpholine (CID 2400285) is 4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chlorophenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chlorophenyl]sulfonylmorpholine?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chlorophenyl]sulfonylmorpholine is O=S(=O)(c1ccc(OCc2nc3ccccc3s2)c(Cl)c1)N1CCOCC1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chlorophenyl]sulfonylmorpholine?
The InChIKey is GGJNSOLGJUCUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4S2/c19-14-11-13(27(22,23)21-7-9-24-10-8-21)5-6-16(14)25-12-18-20-15-3-1-2-4-17(15)26-18/h1-6,11H,7-10,12H2.
What are the key properties of 4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chlorophenyl]sulfonylmorpholine?
4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chlorophenyl]sulfonylmorpholine has a molecular weight of 424.93 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chlorophenyl]sulfonylmorpholine is sourced from PubChem (CID 2400285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).