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

C35H37ClN2O12S — CID 163094334

About 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

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 (PubChem CID 163094334) has the molecular formula C35H37ClN2O12S and a molecular weight of 745.20 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)-N-[(4-sulfamoylphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 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
• PubChem CID: 163094334
• Molecular Formula: C35H37ClN2O12S
• Molecular Weight: 745.20 g/mol
• Exact Mass: 744.18
• IUPAC Name: 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
• SMILES: COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=C(C(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)c2cc(OC)c(OC)c(OC)c2)C(=O)CC1C
• InChI: InChI=1S/C35H37ClN2O12S/c1-17-11-22(39)28(33(41)35(17)34(42)29-23(45-2)15-24(46-3)30(36)32(29)50-35)21(19-12-25(47-4)31(49-6)26(13-19)48-5)14-27(40)38-16-18-7-9-20(10-8-18)51(37,43)44/h7-10,12-13,15,17,21,41H,11,14,16H2,1-6H3,(H,38,40)(H2,37,43,44)
• InChIKey: KSWMGTAHXQDKKS-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 199.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.20
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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)-N-[(4-sulfamoylphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)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)-N-[(4-sulfamoylphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide (CID 163094334) is 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.

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)-N-[(4-sulfamoylphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)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)-N-[(4-sulfamoylphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=C(C(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)c2cc(OC)c(OC)c(OC)c2)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)-N-[(4-sulfamoylphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide?

The InChIKey is KSWMGTAHXQDKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClN2O12S/c1-17-11-22(39)28(33(41)35(17)34(42)29-23(45-2)15-24(46-3)30(36)32(29)50-35)21(19-12-25(47-4)31(49-6)26(13-19)48-5)14-27(40)38-16-18-7-9-20(10-8-18)51(37,43)44/h7-10,12-13,15,17,21,41H,11,14,16H2,1-6H3,(H,38,40)(H2,37,43,44).

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)-N-[(4-sulfamoylphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide?

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 has a molecular weight of 745.20 g/mol, XLogP of 4.26, 12 rotatable bonds, 3 hydrogen bond donors, and 12 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)-N-[(4-sulfamoylphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 163094334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).