About N-[[4-(4,4-dimethyl-3-oxo-1H-isochromen-6-yl)-2-methoxyphenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide
N-[[4-(4,4-dimethyl-3-oxo-1H-isochromen-6-yl)-2-methoxyphenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide (PubChem CID 146472022) has the molecular formula C36H32F3NO6S
and a molecular weight of 663.71 g/mol. Its IUPAC name is N-[[4-(4,4-dimethyl-3-oxo-1H-isochromen-6-yl)-2-methoxyphenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide.
Molecular Properties
| Compound Name | N-[[4-(4,4-dimethyl-3-oxo-1H-isochromen-6-yl)-2-methoxyphenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide |
|---|
| PubChem CID | 146472022 |
|---|
| Molecular Formula | C36H32F3NO6S |
|---|
| Molecular Weight | 663.71 g/mol |
|---|
| Exact Mass | 663.19 |
|---|
| IUPAC Name | N-[[4-(4,4-dimethyl-3-oxo-1H-isochromen-6-yl)-2-methoxyphenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide |
|---|
| SMILES | COc1cc(-c2ccc3c(c2)C(C)(C)C(=O)OC3)ccc1CN(Cc1ccc(C(F)(F)F)o1)S(=O)(=O)c1c(C)ccc2ccccc12 |
|---|
| InChI | InChI=1S/C36H32F3NO6S/c1-22-9-10-23-7-5-6-8-29(23)33(22)47(42,43)40(20-28-15-16-32(46-28)36(37,38)39)19-26-13-11-25(18-31(26)44-4)24-12-14-27-21-45-34(41)35(2,3)30(27)17-24/h5-18H,19-21H2,1-4H3 |
|---|
| InChIKey | AXJDQFSDEGXMTP-UHFFFAOYSA-N |
|---|
| XLogP | 8.16 |
|---|
| TPSA | 86.05 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 47 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 663.71 |
| LogP ≤ 5 | 8.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze N-[[4-(4,4-dimethyl-3-oxo-1H-isochromen-6-yl)-2-methoxyphenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of N-[[4-(4,4-dimethyl-3-oxo-1H-isochromen-6-yl)-2-methoxyphenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide?
The IUPAC name of N-[[4-(4,4-dimethyl-3-oxo-1H-isochromen-6-yl)-2-methoxyphenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide (CID 146472022) is N-[[4-(4,4-dimethyl-3-oxo-1H-isochromen-6-yl)-2-methoxyphenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-[[4-(4,4-dimethyl-3-oxo-1H-isochromen-6-yl)-2-methoxyphenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide?
The canonical SMILES for N-[[4-(4,4-dimethyl-3-oxo-1H-isochromen-6-yl)-2-methoxyphenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide is COc1cc(-c2ccc3c(c2)C(C)(C)C(=O)OC3)ccc1CN(Cc1ccc(C(F)(F)F)o1)S(=O)(=O)c1c(C)ccc2ccccc12.
What is the InChIKey of N-[[4-(4,4-dimethyl-3-oxo-1H-isochromen-6-yl)-2-methoxyphenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide?
The InChIKey is AXJDQFSDEGXMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F3NO6S/c1-22-9-10-23-7-5-6-8-29(23)33(22)47(42,43)40(20-28-15-16-32(46-28)36(37,38)39)19-26-13-11-25(18-31(26)44-4)24-12-14-27-21-45-34(41)35(2,3)30(27)17-24/h5-18H,19-21H2,1-4H3.
What are the key properties of N-[[4-(4,4-dimethyl-3-oxo-1H-isochromen-6-yl)-2-methoxyphenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide?
N-[[4-(4,4-dimethyl-3-oxo-1H-isochromen-6-yl)-2-methoxyphenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide has a molecular weight of 663.71 g/mol, XLogP of 8.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4,4-dimethyl-3-oxo-1H-isochromen-6-yl)-2-methoxyphenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 146472022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).