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

C33H33ClN2O9S2 — CID 163093891

IUPAC3-(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
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=C(C(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)c2ccc(SC)cc2)C(=O)CC1C
InChIInChI=1S/C33H33ClN2O9S2/c1-17-13-23(37)27(31(39)33(17)32(40)28-24(43-2)15-25(44-3)29(34)30(28)45-33)22(19-7-9-20(46-4)10-8-19)14-26(38)36-16-18-5-11-21(12-6-18)47(35,41)42/h5-12,15,17,22,39H,13-14,16H2,1-4H3,(H,36,38)(H2,35,41,42)
InChIKeyIEODZBJDEVLQQE-UHFFFAOYSA-N
MW701.22 g/mol
LogP4.95
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-methylsulfanylphenyl)-N-[(4-sulfamoylphenyl)methyl]propanamide

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 (PubChem CID 163093891) has the molecular formula C33H33ClN2O9S2 and a molecular weight of 701.22 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-methylsulfanylphenyl)-N-[(4-sulfamoylphenyl)methyl]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-methylsulfanylphenyl)-N-[(4-sulfamoylphenyl)methyl]propanamide
PubChem CID163093891
Molecular FormulaC33H33ClN2O9S2
Molecular Weight701.22 g/mol
Exact Mass700.13
IUPAC Name3-(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
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=C(C(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)c2ccc(SC)cc2)C(=O)CC1C
InChIInChI=1S/C33H33ClN2O9S2/c1-17-13-23(37)27(31(39)33(17)32(40)28-24(43-2)15-25(44-3)29(34)30(28)45-33)22(19-7-9-20(46-4)10-8-19)14-26(38)36-16-18-5-11-21(12-6-18)47(35,41)42/h5-12,15,17,22,39H,13-14,16H2,1-4H3,(H,36,38)(H2,35,41,42)
InChIKeyIEODZBJDEVLQQE-UHFFFAOYSA-N
XLogP4.95
TPSA171.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.22
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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-methylsulfanylphenyl)-N-[(4-sulfamoylphenyl)methyl]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-methylsulfanylphenyl)-N-[(4-sulfamoylphenyl)methyl]propanamide (CID 163093891) is 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.
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-methylsulfanylphenyl)-N-[(4-sulfamoylphenyl)methyl]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-methylsulfanylphenyl)-N-[(4-sulfamoylphenyl)methyl]propanamide is COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=C(C(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)c2ccc(SC)cc2)C(=O)CC1C.
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-methylsulfanylphenyl)-N-[(4-sulfamoylphenyl)methyl]propanamide?
The InChIKey is IEODZBJDEVLQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN2O9S2/c1-17-13-23(37)27(31(39)33(17)32(40)28-24(43-2)15-25(44-3)29(34)30(28)45-33)22(19-7-9-20(46-4)10-8-19)14-26(38)36-16-18-5-11-21(12-6-18)47(35,41)42/h5-12,15,17,22,39H,13-14,16H2,1-4H3,(H,36,38)(H2,35,41,42).
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-methylsulfanylphenyl)-N-[(4-sulfamoylphenyl)methyl]propanamide?
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 has a molecular weight of 701.22 g/mol, XLogP of 4.95, 10 rotatable bonds, 3 hydrogen bond donors, and 10 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-methylsulfanylphenyl)-N-[(4-sulfamoylphenyl)methyl]propanamide is sourced from PubChem (CID 163093891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).