methyl 3-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methylsulfamoyl]-4-methoxybenzoate

C21H25NO7S — CID 100731990

IUPACmethyl 3-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methylsulfamoyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(S(=O)(=O)NC[C@]2(O)CCCc3cc(OC)ccc32)c1
InChIInChI=1S/C21H25NO7S/c1-27-16-7-8-17-14(11-16)5-4-10-21(17,24)13-22-30(25,26)19-12-15(20(23)29-3)6-9-18(19)28-2/h6-9,11-12,22,24H,4-5,10,13H2,1-3H3/t21-/m1/s1
InChIKeyZVPKKQLRYPOASR-OAQYLSRUSA-N
MW435.50 g/mol
LogP1.99
Rot. Bonds7

About methyl 3-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methylsulfamoyl]-4-methoxybenzoate

methyl 3-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methylsulfamoyl]-4-methoxybenzoate (PubChem CID 100731990) has the molecular formula C21H25NO7S and a molecular weight of 435.50 g/mol. Its IUPAC name is methyl 3-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methylsulfamoyl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methylsulfamoyl]-4-methoxybenzoate
PubChem CID100731990
Molecular FormulaC21H25NO7S
Molecular Weight435.50 g/mol
Exact Mass435.14
IUPAC Namemethyl 3-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methylsulfamoyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(S(=O)(=O)NC[C@]2(O)CCCc3cc(OC)ccc32)c1
InChIInChI=1S/C21H25NO7S/c1-27-16-7-8-17-14(11-16)5-4-10-21(17,24)13-22-30(25,26)19-12-15(20(23)29-3)6-9-18(19)28-2/h6-9,11-12,22,24H,4-5,10,13H2,1-3H3/t21-/m1/s1
InChIKeyZVPKKQLRYPOASR-OAQYLSRUSA-N
XLogP1.99
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methylsulfamoyl]-4-methoxybenzoate with MolForge

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Related Compounds

methyl 3-[[(1R)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methylsulfamoyl]thiophene-2-carboxylate
CID 100731729
N-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,4-dimethoxybenzenesulfonamide
CID 91631137
N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 71782189
2-chloro-N-[[(1R)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]benzenesulfonamide
CID 100731565
N-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 91631140
N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 100731774
N-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2,2-dimethylpropanamide
CID 91631098
N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-2,2-dimethylpropanamide
CID 100730792
N-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 91631146
2-ethoxy-N-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]acetamide
CID 91631099
N-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]thiophene-3-carboxamide
CID 86267187
N-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2,5-dimethylfuran-3-carboxamide
CID 86267189

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methylsulfamoyl]-4-methoxybenzoate?
The IUPAC name of methyl 3-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methylsulfamoyl]-4-methoxybenzoate (CID 100731990) is methyl 3-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methylsulfamoyl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methylsulfamoyl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methylsulfamoyl]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(S(=O)(=O)NC[C@]2(O)CCCc3cc(OC)ccc32)c1.
What is the InChIKey of methyl 3-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methylsulfamoyl]-4-methoxybenzoate?
The InChIKey is ZVPKKQLRYPOASR-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H25NO7S/c1-27-16-7-8-17-14(11-16)5-4-10-21(17,24)13-22-30(25,26)19-12-15(20(23)29-3)6-9-18(19)28-2/h6-9,11-12,22,24H,4-5,10,13H2,1-3H3/t21-/m1/s1.
What are the key properties of methyl 3-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methylsulfamoyl]-4-methoxybenzoate?
methyl 3-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methylsulfamoyl]-4-methoxybenzoate has a molecular weight of 435.50 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methylsulfamoyl]-4-methoxybenzoate is sourced from PubChem (CID 100731990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).