6-[3-(4-methoxyoxan-4-yl)phenyl]sulfonyl-3-methyl-1,3-benzoxazol-2-one

C20H21NO6S — CID 19375717

IUPAC6-[3-(4-methoxyoxan-4-yl)phenyl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
SMILESCOC1(c2cccc(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)c2)CCOCC1
InChIInChI=1S/C20H21NO6S/c1-21-17-7-6-16(13-18(17)27-19(21)22)28(23,24)15-5-3-4-14(12-15)20(25-2)8-10-26-11-9-20/h3-7,12-13H,8-11H2,1-2H3
InChIKeyJCAAOMVWPZIJHP-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.62
Rot. Bonds4

About 6-[3-(4-methoxyoxan-4-yl)phenyl]sulfonyl-3-methyl-1,3-benzoxazol-2-one

6-[3-(4-methoxyoxan-4-yl)phenyl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (PubChem CID 19375717) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is 6-[3-(4-methoxyoxan-4-yl)phenyl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[3-(4-methoxyoxan-4-yl)phenyl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
PubChem CID19375717
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name6-[3-(4-methoxyoxan-4-yl)phenyl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
SMILESCOC1(c2cccc(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)c2)CCOCC1
InChIInChI=1S/C20H21NO6S/c1-21-17-7-6-16(13-18(17)27-19(21)22)28(23,24)15-5-3-4-14(12-15)20(25-2)8-10-26-11-9-20/h3-7,12-13H,8-11H2,1-2H3
InChIKeyJCAAOMVWPZIJHP-UHFFFAOYSA-N
XLogP2.62
TPSA87.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[3-(4-methoxyoxan-4-yl)phenyl]sulfonyl-3-methyl-1,3-benzoxazol-2-one with MolForge

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Related Compounds

3-methyl-N-(oxan-4-ylmethyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 110736456
6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 79411361
3-methyl-2-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-benzoxazole-6-sulfonamide
CID 666515
4-methoxy-4-phenyloxane
CID 21049814
6-(3-hydroxyazetidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 55178205
3-methyl-6-[(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)sulfonyl]-1,3-benzoxazol-2-one
CID 135109689
6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 667129
3-methyl-6-(2-methylmorpholin-4-yl)sulfonyl-1,3-benzoxazol-2-one
CID 110292469
6-(4-aminopiperidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 43556311
3-ethyl-2-oxo-N-[(4-phenyloxan-4-yl)methyl]-1,3-benzoxazole-6-sulfonamide
CID 16673809
N-[1-(4-chlorophenyl)cyclobutyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 46966646
6-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 46966853

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-methoxyoxan-4-yl)phenyl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[3-(4-methoxyoxan-4-yl)phenyl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (CID 19375717) is 6-[3-(4-methoxyoxan-4-yl)phenyl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[3-(4-methoxyoxan-4-yl)phenyl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[3-(4-methoxyoxan-4-yl)phenyl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is COC1(c2cccc(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)c2)CCOCC1.
What is the InChIKey of 6-[3-(4-methoxyoxan-4-yl)phenyl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is JCAAOMVWPZIJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-21-17-7-6-16(13-18(17)27-19(21)22)28(23,24)15-5-3-4-14(12-15)20(25-2)8-10-26-11-9-20/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of 6-[3-(4-methoxyoxan-4-yl)phenyl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
6-[3-(4-methoxyoxan-4-yl)phenyl]sulfonyl-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 403.46 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-methoxyoxan-4-yl)phenyl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 19375717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).