4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide

C27H22BrF3N2O3S — CID 118234706

IUPAC4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
SMILESCc1cc(Br)ccc1S(=O)(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1ncc2ccccc2c1C1CC1
InChIInChI=1S/C27H22BrF3N2O3S/c1-17-14-21(28)10-13-24(17)37(34,35)33(16-18-6-11-22(12-7-18)36-27(29,30)31)26-25(19-8-9-19)23-5-3-2-4-20(23)15-32-26/h2-7,10-15,19H,8-9,16H2,1H3
InChIKeyJXCVHNPWZNDYLS-UHFFFAOYSA-N
MW591.45 g/mol
LogP7.48
Rot. Bonds7

About 4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide

4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide (PubChem CID 118234706) has the molecular formula C27H22BrF3N2O3S and a molecular weight of 591.45 g/mol. Its IUPAC name is 4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
PubChem CID118234706
Molecular FormulaC27H22BrF3N2O3S
Molecular Weight591.45 g/mol
Exact Mass590.05
IUPAC Name4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
SMILESCc1cc(Br)ccc1S(=O)(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1ncc2ccccc2c1C1CC1
InChIInChI=1S/C27H22BrF3N2O3S/c1-17-14-21(28)10-13-24(17)37(34,35)33(16-18-6-11-22(12-7-18)36-27(29,30)31)26-25(19-8-9-19)23-5-3-2-4-20(23)15-32-26/h2-7,10-15,19H,8-9,16H2,1H3
InChIKeyJXCVHNPWZNDYLS-UHFFFAOYSA-N
XLogP7.48
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.45
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide (CID 118234706) is 4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide is Cc1cc(Br)ccc1S(=O)(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1ncc2ccccc2c1C1CC1.
What is the InChIKey of 4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
The InChIKey is JXCVHNPWZNDYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrF3N2O3S/c1-17-14-21(28)10-13-24(17)37(34,35)33(16-18-6-11-22(12-7-18)36-27(29,30)31)26-25(19-8-9-19)23-5-3-2-4-20(23)15-32-26/h2-7,10-15,19H,8-9,16H2,1H3.
What are the key properties of 4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide has a molecular weight of 591.45 g/mol, XLogP of 7.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 118234706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).