2,5-difluoro-4-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C19H18F2N4O3S2 — CID 145181767

IUPAC2,5-difluoro-4-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESC[C@@H](Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F)c1cccc2c1CNCC2
InChIInChI=1S/C19H18F2N4O3S2/c1-11(13-4-2-3-12-5-6-22-9-14(12)13)28-17-7-16(21)18(8-15(17)20)30(26,27)25-19-23-10-24-29-19/h2-4,7-8,10-11,22H,5-6,9H2,1H3,(H,23,24,25)/t11-/m1/s1
InChIKeyYOYNJNFLCQRVFH-LLVKDONJSA-N
MW452.51 g/mol
LogP3.40
Rot. Bonds6

About 2,5-difluoro-4-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

2,5-difluoro-4-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 145181767) has the molecular formula C19H18F2N4O3S2 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2,5-difluoro-4-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-4-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID145181767
Molecular FormulaC19H18F2N4O3S2
Molecular Weight452.51 g/mol
Exact Mass452.08
IUPAC Name2,5-difluoro-4-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESC[C@@H](Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F)c1cccc2c1CNCC2
InChIInChI=1S/C19H18F2N4O3S2/c1-11(13-4-2-3-12-5-6-22-9-14(12)13)28-17-7-16(21)18(8-15(17)20)30(26,27)25-19-23-10-24-29-19/h2-4,7-8,10-11,22H,5-6,9H2,1H3,(H,23,24,25)/t11-/m1/s1
InChIKeyYOYNJNFLCQRVFH-LLVKDONJSA-N
XLogP3.40
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,5-difluoro-4-[(4-phenylpiperidin-3-yl)methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 78111365
4-[3-(azetidin-3-yl)-5-bromophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 129137116
4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71719317
4-[4-(difluoromethoxy)-2-(1H-pyrazol-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716882
4-[[(3R,4S)-1-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71556988
2,5-difluoro-4-[(1R)-1-[(2S)-2-phenylpiperidin-1-yl]ethyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 135284162
4-(4-chloro-2-pyridin-4-ylphenoxy)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 141441697
4-[[(1R,2R,5S)-2-(4-chlorophenyl)-5-hydroxycyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71559327
1-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride
CID 71259206
1-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
CID 71259207
4-[[4-(4-chlorophenyl)-1-(2-fluoroethyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 78111368
2,3,4-trifluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 141365411

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 2,5-difluoro-4-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 145181767) is 2,5-difluoro-4-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-4-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-4-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is C[C@@H](Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F)c1cccc2c1CNCC2.
What is the InChIKey of 2,5-difluoro-4-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is YOYNJNFLCQRVFH-LLVKDONJSA-N. The full InChI is InChI=1S/C19H18F2N4O3S2/c1-11(13-4-2-3-12-5-6-22-9-14(12)13)28-17-7-16(21)18(8-15(17)20)30(26,27)25-19-23-10-24-29-19/h2-4,7-8,10-11,22H,5-6,9H2,1H3,(H,23,24,25)/t11-/m1/s1.
What are the key properties of 2,5-difluoro-4-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
2,5-difluoro-4-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 452.51 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 145181767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).