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

C32H37ClN2O9S2 — CID 162925898

IUPAC3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)-N-(1-methylsulfonylpiperidin-4-yl)propanamide
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=C(C(CC(=O)NC2CCN(S(C)(=O)=O)CC2)c2ccc(SC)cc2)C(=O)CC1C
InChIInChI=1S/C32H37ClN2O9S2/c1-17-14-22(36)26(30(38)32(17)31(39)27-23(42-2)16-24(43-3)28(33)29(27)44-32)21(18-6-8-20(45-4)9-7-18)15-25(37)34-19-10-12-35(13-11-19)46(5,40)41/h6-9,16-17,19,21,38H,10-15H2,1-5H3,(H,34,37)
InChIKeyMMHOJYVGCKAOCZ-UHFFFAOYSA-N
MW693.24 g/mol
LogP4.53
Rot. Bonds9

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-(1-methylsulfonylpiperidin-4-yl)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-(1-methylsulfonylpiperidin-4-yl)propanamide (PubChem CID 162925898) has the molecular formula C32H37ClN2O9S2 and a molecular weight of 693.24 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-(1-methylsulfonylpiperidin-4-yl)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-(1-methylsulfonylpiperidin-4-yl)propanamide
PubChem CID162925898
Molecular FormulaC32H37ClN2O9S2
Molecular Weight693.24 g/mol
Exact Mass692.16
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-(1-methylsulfonylpiperidin-4-yl)propanamide
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=C(C(CC(=O)NC2CCN(S(C)(=O)=O)CC2)c2ccc(SC)cc2)C(=O)CC1C
InChIInChI=1S/C32H37ClN2O9S2/c1-17-14-22(36)26(30(38)32(17)31(39)27-23(42-2)16-24(43-3)28(33)29(27)44-32)21(18-6-8-20(45-4)9-7-18)15-25(37)34-19-10-12-35(13-11-19)46(5,40)41/h6-9,16-17,19,21,38H,10-15H2,1-5H3,(H,34,37)
InChIKeyMMHOJYVGCKAOCZ-UHFFFAOYSA-N
XLogP4.53
TPSA148.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.24
LogP ≤ 54.53
H-Bond Donors ≤ 52
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-(1-methylsulfonylpiperidin-4-yl)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-(1-methylsulfonylpiperidin-4-yl)propanamide (CID 162925898) 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-(1-methylsulfonylpiperidin-4-yl)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-(1-methylsulfonylpiperidin-4-yl)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-(1-methylsulfonylpiperidin-4-yl)propanamide is COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=C(C(CC(=O)NC2CCN(S(C)(=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-(1-methylsulfonylpiperidin-4-yl)propanamide?
The InChIKey is MMHOJYVGCKAOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN2O9S2/c1-17-14-22(36)26(30(38)32(17)31(39)27-23(42-2)16-24(43-3)28(33)29(27)44-32)21(18-6-8-20(45-4)9-7-18)15-25(37)34-19-10-12-35(13-11-19)46(5,40)41/h6-9,16-17,19,21,38H,10-15H2,1-5H3,(H,34,37).
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-(1-methylsulfonylpiperidin-4-yl)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-(1-methylsulfonylpiperidin-4-yl)propanamide has a molecular weight of 693.24 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 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-(1-methylsulfonylpiperidin-4-yl)propanamide is sourced from PubChem (CID 162925898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).