3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-8-(morpholine-4-carbonyl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

C28H29ClN2O7S — CID 143631672

IUPAC3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-8-(morpholine-4-carbonyl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESC=CS(=O)(=O)c1cccc(-c2cc(C)c(C3=C(O)C4(CCN(C(=O)N5CCOCC5)CC4)OC3=O)cc2Cl)c1
InChIInChI=1S/C28H29ClN2O7S/c1-3-39(35,36)20-6-4-5-19(16-20)22-15-18(2)21(17-23(22)29)24-25(32)28(38-26(24)33)7-9-30(10-8-28)27(34)31-11-13-37-14-12-31/h3-6,15-17,32H,1,7-14H2,2H3
InChIKeyJHKLQHFCFQAIJX-UHFFFAOYSA-N
MW573.07 g/mol
LogP4.35
Rot. Bonds4

About 3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-8-(morpholine-4-carbonyl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-8-(morpholine-4-carbonyl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (PubChem CID 143631672) has the molecular formula C28H29ClN2O7S and a molecular weight of 573.07 g/mol. Its IUPAC name is 3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-8-(morpholine-4-carbonyl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-8-(morpholine-4-carbonyl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
PubChem CID143631672
Molecular FormulaC28H29ClN2O7S
Molecular Weight573.07 g/mol
Exact Mass572.14
IUPAC Name3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-8-(morpholine-4-carbonyl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESC=CS(=O)(=O)c1cccc(-c2cc(C)c(C3=C(O)C4(CCN(C(=O)N5CCOCC5)CC4)OC3=O)cc2Cl)c1
InChIInChI=1S/C28H29ClN2O7S/c1-3-39(35,36)20-6-4-5-19(16-20)22-15-18(2)21(17-23(22)29)24-25(32)28(38-26(24)33)7-9-30(10-8-28)27(34)31-11-13-37-14-12-31/h3-6,15-17,32H,1,7-14H2,2H3
InChIKeyJHKLQHFCFQAIJX-UHFFFAOYSA-N
XLogP4.35
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.07
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[3-[3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 143631677
9-acetyl-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
CID 59159756
4-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-4-oxobutane-1-sulfonamide
CID 59159706
3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-8-[2-(3-methoxyphenyl)acetyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 59159780
3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-cyclopentylacetyl)-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
CID 59159789
2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 59159842
2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide
CID 59159674
3-[4-(4-aminophenyl)-5-chloro-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
CID 59159696
3'-[5-chloro-2-methyl-4-(3-nitrophenyl)phenyl]-4'-hydroxyspiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-2'-one
CID 59159850
3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one
CID 67378761
N-[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]ethenesulfonamide
CID 59293094
3-(2,4-dichlorophenyl)-4-hydroxy-1,8,12-trioxaspiro[4.9]tetradec-3-en-2-one
CID 143282222

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-8-(morpholine-4-carbonyl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-8-(morpholine-4-carbonyl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (CID 143631672) is 3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-8-(morpholine-4-carbonyl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-8-(morpholine-4-carbonyl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-8-(morpholine-4-carbonyl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is C=CS(=O)(=O)c1cccc(-c2cc(C)c(C3=C(O)C4(CCN(C(=O)N5CCOCC5)CC4)OC3=O)cc2Cl)c1.
What is the InChIKey of 3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-8-(morpholine-4-carbonyl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is JHKLQHFCFQAIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O7S/c1-3-39(35,36)20-6-4-5-19(16-20)22-15-18(2)21(17-23(22)29)24-25(32)28(38-26(24)33)7-9-30(10-8-28)27(34)31-11-13-37-14-12-31/h3-6,15-17,32H,1,7-14H2,2H3.
What are the key properties of 3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-8-(morpholine-4-carbonyl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-8-(morpholine-4-carbonyl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 573.07 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-(3-ethenylsulfonylphenyl)-2-methylphenyl]-4-hydroxy-8-(morpholine-4-carbonyl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 143631672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).