3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-(2-sulfamoylethyl)propanamide

C28H31ClN2O11S — CID 162927247

IUPAC3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-(2-sulfamoylethyl)propanamide
SMILESCOc1cc(C(CC(=O)NCCS(N)(=O)=O)C2=C(O)C3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(C)CC2=O)ccc1O
InChIInChI=1S/C28H31ClN2O11S/c1-13-9-17(33)22(26(35)28(13)27(36)23-19(40-3)12-20(41-4)24(29)25(23)42-28)15(11-21(34)31-7-8-43(30,37)38)14-5-6-16(32)18(10-14)39-2/h5-6,10,12-13,15,32,35H,7-9,11H2,1-4H3,(H,31,34)(H2,30,37,38)
InChIKeyQDJJUSKQJFXDSK-UHFFFAOYSA-N
MW639.08 g/mol
LogP2.38
Rot. Bonds10

About 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-(2-sulfamoylethyl)propanamide

3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-(2-sulfamoylethyl)propanamide (PubChem CID 162927247) has the molecular formula C28H31ClN2O11S and a molecular weight of 639.08 g/mol. Its IUPAC name is 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-(2-sulfamoylethyl)propanamide.

Molecular Properties

Compound Name3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-(2-sulfamoylethyl)propanamide
PubChem CID162927247
Molecular FormulaC28H31ClN2O11S
Molecular Weight639.08 g/mol
Exact Mass638.13
IUPAC Name3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-(2-sulfamoylethyl)propanamide
SMILESCOc1cc(C(CC(=O)NCCS(N)(=O)=O)C2=C(O)C3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(C)CC2=O)ccc1O
InChIInChI=1S/C28H31ClN2O11S/c1-13-9-17(33)22(26(35)28(13)27(36)23-19(40-3)12-20(41-4)24(29)25(23)42-28)15(11-21(34)31-7-8-43(30,37)38)14-5-6-16(32)18(10-14)39-2/h5-6,10,12-13,15,32,35H,7-9,11H2,1-4H3,(H,31,34)(H2,30,37,38)
InChIKeyQDJJUSKQJFXDSK-UHFFFAOYSA-N
XLogP2.38
TPSA200.78 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.08
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-(3-methoxypropyl)propanamide
CID 162902229
3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[3-(dimethylamino)propyl]-3-(4-hydroxy-3-methoxyphenyl)propanamide
CID 162884707
methyl (3S)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 125428754
3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)-N-(2-sulfanylethyl)propanamide
CID 162899070
N-[2-(benzimidazol-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)propanamide
CID 162880856
N-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)propanamide
CID 163029944
3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[(4-sulfamoylphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 163094334
methyl (3S)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(3-chloro-4-hydroxyphenyl)propanoate
CID 125429127
(2S,5'R)-7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 135640310
N-(2-acetamidoethyl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide
CID 163094169
3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 163093891
3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-nonylpropanamide
CID 135640573

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-(2-sulfamoylethyl)propanamide?
The IUPAC name of 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-(2-sulfamoylethyl)propanamide (CID 162927247) is 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-(2-sulfamoylethyl)propanamide.
What is the SMILES notation for 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-(2-sulfamoylethyl)propanamide?
The canonical SMILES for 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-(2-sulfamoylethyl)propanamide is COc1cc(C(CC(=O)NCCS(N)(=O)=O)C2=C(O)C3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(C)CC2=O)ccc1O.
What is the InChIKey of 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-(2-sulfamoylethyl)propanamide?
The InChIKey is QDJJUSKQJFXDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O11S/c1-13-9-17(33)22(26(35)28(13)27(36)23-19(40-3)12-20(41-4)24(29)25(23)42-28)15(11-21(34)31-7-8-43(30,37)38)14-5-6-16(32)18(10-14)39-2/h5-6,10,12-13,15,32,35H,7-9,11H2,1-4H3,(H,31,34)(H2,30,37,38).
What are the key properties of 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-(2-sulfamoylethyl)propanamide?
3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-(2-sulfamoylethyl)propanamide has a molecular weight of 639.08 g/mol, XLogP of 2.38, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-(2-sulfamoylethyl)propanamide is sourced from PubChem (CID 162927247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).