1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea

C22H28FN3O5S — CID 55834035

IUPAC1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea
SMILESCC1CN(S(=O)(=O)CCNC(=O)Nc2cccc(OCc3cccc(F)c3)c2)CC(C)O1
InChIInChI=1S/C22H28FN3O5S/c1-16-13-26(14-17(2)31-16)32(28,29)10-9-24-22(27)25-20-7-4-8-21(12-20)30-15-18-5-3-6-19(23)11-18/h3-8,11-12,16-17H,9-10,13-15H2,1-2H3,(H2,24,25,27)
InChIKeySIXSFAGUAPWZNJ-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.97
Rot. Bonds8

About 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea

1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea (PubChem CID 55834035) has the molecular formula C22H28FN3O5S and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea.

Molecular Properties

Compound Name1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea
PubChem CID55834035
Molecular FormulaC22H28FN3O5S
Molecular Weight465.55 g/mol
Exact Mass465.17
IUPAC Name1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea
SMILESCC1CN(S(=O)(=O)CCNC(=O)Nc2cccc(OCc3cccc(F)c3)c2)CC(C)O1
InChIInChI=1S/C22H28FN3O5S/c1-16-13-26(14-17(2)31-16)32(28,29)10-9-24-22(27)25-20-7-4-8-21(12-20)30-15-18-5-3-6-19(23)11-18/h3-8,11-12,16-17H,9-10,13-15H2,1-2H3,(H2,24,25,27)
InChIKeySIXSFAGUAPWZNJ-UHFFFAOYSA-N
XLogP2.97
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea?
The IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea (CID 55834035) is 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea.
What is the SMILES notation for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea?
The canonical SMILES for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea is CC1CN(S(=O)(=O)CCNC(=O)Nc2cccc(OCc3cccc(F)c3)c2)CC(C)O1.
What is the InChIKey of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea?
The InChIKey is SIXSFAGUAPWZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O5S/c1-16-13-26(14-17(2)31-16)32(28,29)10-9-24-22(27)25-20-7-4-8-21(12-20)30-15-18-5-3-6-19(23)11-18/h3-8,11-12,16-17H,9-10,13-15H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea?
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea has a molecular weight of 465.55 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea is sourced from PubChem (CID 55834035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).