N-[(1R)-6-methoxy-3-(2-phenylethynyl)-1-[4-(trifluoromethyl)phenyl]-1H-inden-2-yl]-4-methylbenzenesulfonamide

C32H24F3NO3S — CID 138969332

IUPACN-[(1R)-6-methoxy-3-(2-phenylethynyl)-1-[4-(trifluoromethyl)phenyl]-1H-inden-2-yl]-4-methylbenzenesulfonamide
SMILESCOc1ccc2c(c1)[C@@H](c1ccc(C(F)(F)F)cc1)C(NS(=O)(=O)c1ccc(C)cc1)=C2C#Cc1ccccc1
InChIInChI=1S/C32H24F3NO3S/c1-21-8-16-26(17-9-21)40(37,38)36-31-28(18-10-22-6-4-3-5-7-22)27-19-15-25(39-2)20-29(27)30(31)23-11-13-24(14-12-23)32(33,34)35/h3-9,11-17,19-20,30,36H,1-2H3/t30-/m1/s1
InChIKeyRQFQADQSPHDFNY-SSEXGKCCSA-N
MW559.61 g/mol
LogP6.91
Rot. Bonds5

About N-[(1R)-6-methoxy-3-(2-phenylethynyl)-1-[4-(trifluoromethyl)phenyl]-1H-inden-2-yl]-4-methylbenzenesulfonamide

N-[(1R)-6-methoxy-3-(2-phenylethynyl)-1-[4-(trifluoromethyl)phenyl]-1H-inden-2-yl]-4-methylbenzenesulfonamide (PubChem CID 138969332) has the molecular formula C32H24F3NO3S and a molecular weight of 559.61 g/mol. Its IUPAC name is N-[(1R)-6-methoxy-3-(2-phenylethynyl)-1-[4-(trifluoromethyl)phenyl]-1H-inden-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-6-methoxy-3-(2-phenylethynyl)-1-[4-(trifluoromethyl)phenyl]-1H-inden-2-yl]-4-methylbenzenesulfonamide
PubChem CID138969332
Molecular FormulaC32H24F3NO3S
Molecular Weight559.61 g/mol
Exact Mass559.14
IUPAC NameN-[(1R)-6-methoxy-3-(2-phenylethynyl)-1-[4-(trifluoromethyl)phenyl]-1H-inden-2-yl]-4-methylbenzenesulfonamide
SMILESCOc1ccc2c(c1)[C@@H](c1ccc(C(F)(F)F)cc1)C(NS(=O)(=O)c1ccc(C)cc1)=C2C#Cc1ccccc1
InChIInChI=1S/C32H24F3NO3S/c1-21-8-16-26(17-9-21)40(37,38)36-31-28(18-10-22-6-4-3-5-7-22)27-19-15-25(39-2)20-29(27)30(31)23-11-13-24(14-12-23)32(33,34)35/h3-9,11-17,19-20,30,36H,1-2H3/t30-/m1/s1
InChIKeyRQFQADQSPHDFNY-SSEXGKCCSA-N
XLogP6.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.61
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-6-methoxy-3-(2-phenylethynyl)-1-[4-(trifluoromethyl)phenyl]-1H-inden-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R)-6-methoxy-3-(2-phenylethynyl)-1-[4-(trifluoromethyl)phenyl]-1H-inden-2-yl]-4-methylbenzenesulfonamide (CID 138969332) is N-[(1R)-6-methoxy-3-(2-phenylethynyl)-1-[4-(trifluoromethyl)phenyl]-1H-inden-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R)-6-methoxy-3-(2-phenylethynyl)-1-[4-(trifluoromethyl)phenyl]-1H-inden-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R)-6-methoxy-3-(2-phenylethynyl)-1-[4-(trifluoromethyl)phenyl]-1H-inden-2-yl]-4-methylbenzenesulfonamide is COc1ccc2c(c1)[C@@H](c1ccc(C(F)(F)F)cc1)C(NS(=O)(=O)c1ccc(C)cc1)=C2C#Cc1ccccc1.
What is the InChIKey of N-[(1R)-6-methoxy-3-(2-phenylethynyl)-1-[4-(trifluoromethyl)phenyl]-1H-inden-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is RQFQADQSPHDFNY-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H24F3NO3S/c1-21-8-16-26(17-9-21)40(37,38)36-31-28(18-10-22-6-4-3-5-7-22)27-19-15-25(39-2)20-29(27)30(31)23-11-13-24(14-12-23)32(33,34)35/h3-9,11-17,19-20,30,36H,1-2H3/t30-/m1/s1.
What are the key properties of N-[(1R)-6-methoxy-3-(2-phenylethynyl)-1-[4-(trifluoromethyl)phenyl]-1H-inden-2-yl]-4-methylbenzenesulfonamide?
N-[(1R)-6-methoxy-3-(2-phenylethynyl)-1-[4-(trifluoromethyl)phenyl]-1H-inden-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 559.61 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-6-methoxy-3-(2-phenylethynyl)-1-[4-(trifluoromethyl)phenyl]-1H-inden-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 138969332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).