(1R)-2-acetyl-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C21H19F3N4O4S2 — CID 139208274

IUPAC(1R)-2-acetyl-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCOc1cc(C(F)(F)F)ccc1[C@H]1c2ccc(S(=O)(=O)Nc3ncns3)cc2CCN1C(C)=O
InChIInChI=1S/C21H19F3N4O4S2/c1-12(29)28-8-7-13-9-15(34(30,31)27-20-25-11-26-33-20)4-6-16(13)19(28)17-5-3-14(21(22,23)24)10-18(17)32-2/h3-6,9-11,19H,7-8H2,1-2H3,(H,25,26,27)/t19-/m1/s1
InChIKeySQDYFPZWEIBVTH-LJQANCHMSA-N
MW512.54 g/mol
LogP3.86
Rot. Bonds5

About (1R)-2-acetyl-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide

(1R)-2-acetyl-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 139208274) has the molecular formula C21H19F3N4O4S2 and a molecular weight of 512.54 g/mol. Its IUPAC name is (1R)-2-acetyl-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name(1R)-2-acetyl-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
PubChem CID139208274
Molecular FormulaC21H19F3N4O4S2
Molecular Weight512.54 g/mol
Exact Mass512.08
IUPAC Name(1R)-2-acetyl-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCOc1cc(C(F)(F)F)ccc1[C@H]1c2ccc(S(=O)(=O)Nc3ncns3)cc2CCN1C(C)=O
InChIInChI=1S/C21H19F3N4O4S2/c1-12(29)28-8-7-13-9-15(34(30,31)27-20-25-11-26-33-20)4-6-16(13)19(28)17-5-3-14(21(22,23)24)10-18(17)32-2/h3-6,9-11,19H,7-8H2,1-2H3,(H,25,26,27)/t19-/m1/s1
InChIKeySQDYFPZWEIBVTH-LJQANCHMSA-N
XLogP3.86
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-acetyl-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The IUPAC name of (1R)-2-acetyl-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 139208274) is (1R)-2-acetyl-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide.
What is the SMILES notation for (1R)-2-acetyl-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The canonical SMILES for (1R)-2-acetyl-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide is COc1cc(C(F)(F)F)ccc1[C@H]1c2ccc(S(=O)(=O)Nc3ncns3)cc2CCN1C(C)=O.
What is the InChIKey of (1R)-2-acetyl-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The InChIKey is SQDYFPZWEIBVTH-LJQANCHMSA-N. The full InChI is InChI=1S/C21H19F3N4O4S2/c1-12(29)28-8-7-13-9-15(34(30,31)27-20-25-11-26-33-20)4-6-16(13)19(28)17-5-3-14(21(22,23)24)10-18(17)32-2/h3-6,9-11,19H,7-8H2,1-2H3,(H,25,26,27)/t19-/m1/s1.
What are the key properties of (1R)-2-acetyl-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
(1R)-2-acetyl-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 512.54 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-acetyl-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 139208274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).