5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C20H19F3N4O3S2 — CID 71737066

IUPAC5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCOc1cc(C(F)(F)F)ccc1-c1cccc2c1C(C)CN(S(=O)(=O)Nc1ncns1)C2
InChIInChI=1S/C20H19F3N4O3S2/c1-12-9-27(32(28,29)26-19-24-11-25-31-19)10-13-4-3-5-16(18(12)13)15-7-6-14(20(21,22)23)8-17(15)30-2/h3-8,11-12H,9-10H2,1-2H3,(H,24,25,26)
InChIKeyBQDOZGKXAAMRRI-UHFFFAOYSA-N
MW484.53 g/mol
LogP4.51
Rot. Bonds5

About 5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 71737066) has the molecular formula C20H19F3N4O3S2 and a molecular weight of 484.53 g/mol. Its IUPAC name is 5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound Name5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID71737066
Molecular FormulaC20H19F3N4O3S2
Molecular Weight484.53 g/mol
Exact Mass484.09
IUPAC Name5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCOc1cc(C(F)(F)F)ccc1-c1cccc2c1C(C)CN(S(=O)(=O)Nc1ncns1)C2
InChIInChI=1S/C20H19F3N4O3S2/c1-12-9-27(32(28,29)26-19-24-11-25-31-19)10-13-4-3-5-16(18(12)13)15-7-6-14(20(21,22)23)8-17(15)30-2/h3-8,11-12H,9-10H2,1-2H3,(H,24,25,26)
InChIKeyBQDOZGKXAAMRRI-UHFFFAOYSA-N
XLogP4.51
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(2,5-dihydro-1H-pyrrol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 71736590
tert-butyl 4-[2-[2-(1,2,4-thiadiazol-5-ylsulfamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 71737520
5-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 123625101
3-cyano-4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 56598060
3-methyl-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 56599017
1-(benzenesulfonyl)-5-[2-methoxy-4-(trifluoromethyl)phenyl]-2,3-dihydroindole
CID 141206222
5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 71737067
3-[2-[1-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride
CID 90388148
3-cyano-4-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717493
3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-1-methylsulfonyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
CID 71259882
4-[2-[3-(azetidin-1-ylmethyl)phenyl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717539
[4-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]methanamine;hydrochloride
CID 168665249

Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of 5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 71737066) is 5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for 5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for 5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is COc1cc(C(F)(F)F)ccc1-c1cccc2c1C(C)CN(S(=O)(=O)Nc1ncns1)C2.
What is the InChIKey of 5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is BQDOZGKXAAMRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3S2/c1-12-9-27(32(28,29)26-19-24-11-25-31-19)10-13-4-3-5-16(18(12)13)15-7-6-14(20(21,22)23)8-17(15)30-2/h3-8,11-12H,9-10H2,1-2H3,(H,24,25,26).
What are the key properties of 5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 484.53 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 71737066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).