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

C26H21F3N2O3S — CID 141343328

IUPACN-(4-cyclopropylisoquinolin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(Cc1ccc(OC(F)(F)F)cc1)c1ncc2ccccc2c1C1CC1
InChIInChI=1S/C26H21F3N2O3S/c27-26(28,29)34-21-14-10-18(11-15-21)17-31(35(32,33)22-7-2-1-3-8-22)25-24(19-12-13-19)23-9-5-4-6-20(23)16-30-25/h1-11,14-16,19H,12-13,17H2
InChIKeyWAUOLKLPSVPYKJ-UHFFFAOYSA-N
MW498.53 g/mol
LogP6.41
Rot. Bonds7

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

N-(4-cyclopropylisoquinolin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide (PubChem CID 141343328) has the molecular formula C26H21F3N2O3S and a molecular weight of 498.53 g/mol. Its IUPAC name is N-(4-cyclopropylisoquinolin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-cyclopropylisoquinolin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
PubChem CID141343328
Molecular FormulaC26H21F3N2O3S
Molecular Weight498.53 g/mol
Exact Mass498.12
IUPAC NameN-(4-cyclopropylisoquinolin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(Cc1ccc(OC(F)(F)F)cc1)c1ncc2ccccc2c1C1CC1
InChIInChI=1S/C26H21F3N2O3S/c27-26(28,29)34-21-14-10-18(11-15-21)17-31(35(32,33)22-7-2-1-3-8-22)25-24(19-12-13-19)23-9-5-4-6-20(23)16-30-25/h1-11,14-16,19H,12-13,17H2
InChIKeyWAUOLKLPSVPYKJ-UHFFFAOYSA-N
XLogP6.41
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-methylbenzoic acid
CID 73438328
4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-3-(methoxymethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 118234690
4-[(4-bromoisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
CID 91937463
4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfinamoyl]benzoic acid
CID 134354477
4-[(methoxyamino)methyl]-N-(4-methylisoquinolin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 152593525
2-chloro-4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]oxybenzoic acid
CID 134354498
2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoic acid
CID 131709581
N-benzyl-N-cyclopropyl-4-(trifluoromethoxy)benzenesulfonamide
CID 24663515
N-(4-cyclopropylisoquinolin-3-yl)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzenesulfonamide
CID 136994617
N-(3-chloroimidazo[1,2-a]pyridin-2-yl)-4-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 67966872
4-[(4-methylisoquinolin-3-yl)-[[4-[[1-(trifluoromethyl)cyclopropyl]methyl]phenyl]methyl]sulfamoyl]benzoic acid
CID 91937511
4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
CID 91937417

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopropylisoquinolin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
The IUPAC name of N-(4-cyclopropylisoquinolin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide (CID 141343328) is N-(4-cyclopropylisoquinolin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-(4-cyclopropylisoquinolin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-(4-cyclopropylisoquinolin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide is O=S(=O)(c1ccccc1)N(Cc1ccc(OC(F)(F)F)cc1)c1ncc2ccccc2c1C1CC1.
What is the InChIKey of N-(4-cyclopropylisoquinolin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
The InChIKey is WAUOLKLPSVPYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O3S/c27-26(28,29)34-21-14-10-18(11-15-21)17-31(35(32,33)22-7-2-1-3-8-22)25-24(19-12-13-19)23-9-5-4-6-20(23)16-30-25/h1-11,14-16,19H,12-13,17H2.
What are the key properties of N-(4-cyclopropylisoquinolin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
N-(4-cyclopropylisoquinolin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide has a molecular weight of 498.53 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopropylisoquinolin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 141343328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).