6-methoxy-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindole-4-sulfonamide

C19H20N6O4S — CID 157038818

IUPAC6-methoxy-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindole-4-sulfonamide
SMILESCOc1cc2c(c(S(N)(=O)=O)c1)CN(c1cccc(-c3nncn3C(C)C)n1)C2=O
InChIInChI=1S/C19H20N6O4S/c1-11(2)25-10-21-23-18(25)15-5-4-6-17(22-15)24-9-14-13(19(24)26)7-12(29-3)8-16(14)30(20,27)28/h4-8,10-11H,9H2,1-3H3,(H2,20,27,28)
InChIKeyGQPBEGTUILEKAE-UHFFFAOYSA-N
MW428.47 g/mol
LogP1.74
Rot. Bonds5

About 6-methoxy-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindole-4-sulfonamide

6-methoxy-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindole-4-sulfonamide (PubChem CID 157038818) has the molecular formula C19H20N6O4S and a molecular weight of 428.47 g/mol. Its IUPAC name is 6-methoxy-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindole-4-sulfonamide.

Molecular Properties

Compound Name6-methoxy-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindole-4-sulfonamide
PubChem CID157038818
Molecular FormulaC19H20N6O4S
Molecular Weight428.47 g/mol
Exact Mass428.13
IUPAC Name6-methoxy-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindole-4-sulfonamide
SMILESCOc1cc2c(c(S(N)(=O)=O)c1)CN(c1cccc(-c3nncn3C(C)C)n1)C2=O
InChIInChI=1S/C19H20N6O4S/c1-11(2)25-10-21-23-18(25)15-5-4-6-17(22-15)24-9-14-13(19(24)26)7-12(29-3)8-16(14)30(20,27)28/h4-8,10-11H,9H2,1-3H3,(H2,20,27,28)
InChIKeyGQPBEGTUILEKAE-UHFFFAOYSA-N
XLogP1.74
TPSA133.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-{[(2s)-4-Methylmorpholin-2-Yl]methoxy}-2-{6-[4-(Propan-2-Yl)-4h-1,2,4-Triazol-3-Yl]pyridin-2-Yl}-2,3-Dihydro-1h-Isoindol-1-One
CID 127053598
(R)-2-(6-(4-(1-Hydroxypropan-2-yl)-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-6-isopropoxyisoindolin-1-one
CID 127053601
2-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-5-sulfamoylbenzamide
CID 131955124
2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-sulfamoylbenzamide
CID 145990765
4-(aminomethyl)-6-methoxy-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one;hydrochloride
CID 166627467
2-[6-[4-[(1S)-1-cyclopropylethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-4-(methylaminomethyl)-3H-isoindol-1-one;hydrochloride
CID 166630963
6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(3S)-1,1,1-trifluoropentan-3-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 166634204
6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 157038761
6-propan-2-yloxy-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
CID 134149289
6-(2-methoxyethoxy)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
CID 134150112
2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(2-methoxyethoxy)-3H-isoindol-1-one
CID 134152962
US10683289, Example 16
CID 146223550

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindole-4-sulfonamide?
The IUPAC name of 6-methoxy-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindole-4-sulfonamide (CID 157038818) is 6-methoxy-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindole-4-sulfonamide.
What is the SMILES notation for 6-methoxy-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindole-4-sulfonamide?
The canonical SMILES for 6-methoxy-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindole-4-sulfonamide is COc1cc2c(c(S(N)(=O)=O)c1)CN(c1cccc(-c3nncn3C(C)C)n1)C2=O.
What is the InChIKey of 6-methoxy-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindole-4-sulfonamide?
The InChIKey is GQPBEGTUILEKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4S/c1-11(2)25-10-21-23-18(25)15-5-4-6-17(22-15)24-9-14-13(19(24)26)7-12(29-3)8-16(14)30(20,27)28/h4-8,10-11H,9H2,1-3H3,(H2,20,27,28).
What are the key properties of 6-methoxy-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindole-4-sulfonamide?
6-methoxy-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindole-4-sulfonamide has a molecular weight of 428.47 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindole-4-sulfonamide is sourced from PubChem (CID 157038818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).