2-[4-[[4-(trifluoromethyl)-2H-chromen-6-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline

C26H22F3NO3S — CID 154455206

IUPAC2-[4-[[4-(trifluoromethyl)-2H-chromen-6-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1ccc(Cc2ccc3c(c2)C(C(F)(F)F)=CCO3)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C26H22F3NO3S/c27-26(28,29)24-12-14-33-25-10-7-19(16-23(24)25)15-18-5-8-22(9-6-18)34(31,32)30-13-11-20-3-1-2-4-21(20)17-30/h1-10,12,16H,11,13-15,17H2
InChIKeyWQIGXQJUBKKKQS-UHFFFAOYSA-N
MW485.53 g/mol
LogP5.36
Rot. Bonds4

About 2-[4-[[4-(trifluoromethyl)-2H-chromen-6-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline

2-[4-[[4-(trifluoromethyl)-2H-chromen-6-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 154455206) has the molecular formula C26H22F3NO3S and a molecular weight of 485.53 g/mol. Its IUPAC name is 2-[4-[[4-(trifluoromethyl)-2H-chromen-6-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[4-[[4-(trifluoromethyl)-2H-chromen-6-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID154455206
Molecular FormulaC26H22F3NO3S
Molecular Weight485.53 g/mol
Exact Mass485.13
IUPAC Name2-[4-[[4-(trifluoromethyl)-2H-chromen-6-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1ccc(Cc2ccc3c(c2)C(C(F)(F)F)=CCO3)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C26H22F3NO3S/c27-26(28,29)24-12-14-33-25-10-7-19(16-23(24)25)15-18-5-8-22(9-6-18)34(31,32)30-13-11-20-3-1-2-4-21(20)17-30/h1-10,12,16H,11,13-15,17H2
InChIKeyWQIGXQJUBKKKQS-UHFFFAOYSA-N
XLogP5.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.53
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[4-(trifluoromethyl)-2H-chromen-6-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline 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 2-[4-[[4-(trifluoromethyl)-2H-chromen-6-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[4-[[4-(trifluoromethyl)-2H-chromen-6-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline (CID 154455206) is 2-[4-[[4-(trifluoromethyl)-2H-chromen-6-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[4-[[4-(trifluoromethyl)-2H-chromen-6-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[4-[[4-(trifluoromethyl)-2H-chromen-6-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline is O=S(=O)(c1ccc(Cc2ccc3c(c2)C(C(F)(F)F)=CCO3)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[4-[[4-(trifluoromethyl)-2H-chromen-6-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is WQIGXQJUBKKKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO3S/c27-26(28,29)24-12-14-33-25-10-7-19(16-23(24)25)15-18-5-8-22(9-6-18)34(31,32)30-13-11-20-3-1-2-4-21(20)17-30/h1-10,12,16H,11,13-15,17H2.
What are the key properties of 2-[4-[[4-(trifluoromethyl)-2H-chromen-6-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline?
2-[4-[[4-(trifluoromethyl)-2H-chromen-6-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 485.53 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(trifluoromethyl)-2H-chromen-6-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 154455206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).