[6-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-1-(4-fluoro-2-methoxyphenyl)isoquinolin-4-yl] trifluoromethanesulfonate

C29H23F4N3O8S3 — CID 86687674

IUPAC[6-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-1-(4-fluoro-2-methoxyphenyl)isoquinolin-4-yl] trifluoromethanesulfonate
SMILESCOc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc3c(-c4ccc(F)cc4OC)ncc(OS(=O)(=O)C(F)(F)F)c3c2)c(OC)c1
InChIInChI=1S/C29H23F4N3O8S3/c1-41-19-6-4-17(24(13-19)42-2)16-36(28-34-10-11-45-28)46(37,38)20-7-9-21-23(14-20)26(44-47(39,40)29(31,32)33)15-35-27(21)22-8-5-18(30)12-25(22)43-3/h4-15H,16H2,1-3H3
InChIKeyXJRSCIPHGKLPDQ-UHFFFAOYSA-N
MW713.71 g/mol
LogP6.15
Rot. Bonds11

About [6-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-1-(4-fluoro-2-methoxyphenyl)isoquinolin-4-yl] trifluoromethanesulfonate

[6-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-1-(4-fluoro-2-methoxyphenyl)isoquinolin-4-yl] trifluoromethanesulfonate (PubChem CID 86687674) has the molecular formula C29H23F4N3O8S3 and a molecular weight of 713.71 g/mol. Its IUPAC name is [6-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-1-(4-fluoro-2-methoxyphenyl)isoquinolin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-1-(4-fluoro-2-methoxyphenyl)isoquinolin-4-yl] trifluoromethanesulfonate
PubChem CID86687674
Molecular FormulaC29H23F4N3O8S3
Molecular Weight713.71 g/mol
Exact Mass713.06
IUPAC Name[6-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-1-(4-fluoro-2-methoxyphenyl)isoquinolin-4-yl] trifluoromethanesulfonate
SMILESCOc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc3c(-c4ccc(F)cc4OC)ncc(OS(=O)(=O)C(F)(F)F)c3c2)c(OC)c1
InChIInChI=1S/C29H23F4N3O8S3/c1-41-19-6-4-17(24(13-19)42-2)16-36(28-34-10-11-45-28)46(37,38)20-7-9-21-23(14-20)26(44-47(39,40)29(31,32)33)15-35-27(21)22-8-5-18(30)12-25(22)43-3/h4-15H,16H2,1-3H3
InChIKeyXJRSCIPHGKLPDQ-UHFFFAOYSA-N
XLogP6.15
TPSA134.22 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.71
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid
CID 68535595
N-[(4-methoxyphenyl)methyl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-(1,3-thiazol-2-yl)-3H-phthalazine-6-sulfonamide
CID 86687555
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118121088
methyl 2-fluoro-4-[(2-hydroxy-4-methoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]benzoate
CID 145483733
[2-[[(4-carboxy-2-fluorophenyl)sulfonyl-(1,3-thiazol-2-yl)amino]methyl]-5-methoxyphenyl]oxidanium
CID 145483632
4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 58042316
(2Z,4E)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)hepta-2,4-diene-4-sulfonamide
CID 144758762
N-[(2,4-dimethoxyphenyl)methyl]-5-[1-(oxan-4-yl)pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)naphthalene-2-sulfonamide
CID 86687474
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-(1-phenylpropylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134586604
4-[[(R)-amino-(2-chlorophenyl)methyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134602327
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 59436534
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3-dioxoisoindol-2-yl)-2,2-difluorobutyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134522745

Frequently Asked Questions

What is the IUPAC name of [6-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-1-(4-fluoro-2-methoxyphenyl)isoquinolin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [6-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-1-(4-fluoro-2-methoxyphenyl)isoquinolin-4-yl] trifluoromethanesulfonate (CID 86687674) is [6-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-1-(4-fluoro-2-methoxyphenyl)isoquinolin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-1-(4-fluoro-2-methoxyphenyl)isoquinolin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-1-(4-fluoro-2-methoxyphenyl)isoquinolin-4-yl] trifluoromethanesulfonate is COc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc3c(-c4ccc(F)cc4OC)ncc(OS(=O)(=O)C(F)(F)F)c3c2)c(OC)c1.
What is the InChIKey of [6-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-1-(4-fluoro-2-methoxyphenyl)isoquinolin-4-yl] trifluoromethanesulfonate?
The InChIKey is XJRSCIPHGKLPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N3O8S3/c1-41-19-6-4-17(24(13-19)42-2)16-36(28-34-10-11-45-28)46(37,38)20-7-9-21-23(14-20)26(44-47(39,40)29(31,32)33)15-35-27(21)22-8-5-18(30)12-25(22)43-3/h4-15H,16H2,1-3H3.
What are the key properties of [6-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-1-(4-fluoro-2-methoxyphenyl)isoquinolin-4-yl] trifluoromethanesulfonate?
[6-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-1-(4-fluoro-2-methoxyphenyl)isoquinolin-4-yl] trifluoromethanesulfonate has a molecular weight of 713.71 g/mol, XLogP of 6.15, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-1-(4-fluoro-2-methoxyphenyl)isoquinolin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86687674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).