N-(7a-methyl-1,3-dioxo-2-pyridin-3-yl-7H-isoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide

C21H16F3N3O5S — CID 146876675

IUPACN-(7a-methyl-1,3-dioxo-2-pyridin-3-yl-7H-isoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide
SMILESCC12CC=CC(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)=C1C(=O)N(c1cccnc1)C2=O
InChIInChI=1S/C21H16F3N3O5S/c1-20-10-2-5-16(17(20)18(28)27(19(20)29)13-4-3-11-25-12-13)26-33(30,31)15-8-6-14(7-9-15)32-21(22,23)24/h2-9,11-12,26H,10H2,1H3
InChIKeySQQPPNROBPZUEC-UHFFFAOYSA-N
MW479.44 g/mol
LogP3.05
Rot. Bonds5

About N-(7a-methyl-1,3-dioxo-2-pyridin-3-yl-7H-isoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide

N-(7a-methyl-1,3-dioxo-2-pyridin-3-yl-7H-isoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 146876675) has the molecular formula C21H16F3N3O5S and a molecular weight of 479.44 g/mol. Its IUPAC name is N-(7a-methyl-1,3-dioxo-2-pyridin-3-yl-7H-isoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(7a-methyl-1,3-dioxo-2-pyridin-3-yl-7H-isoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID146876675
Molecular FormulaC21H16F3N3O5S
Molecular Weight479.44 g/mol
Exact Mass479.08
IUPAC NameN-(7a-methyl-1,3-dioxo-2-pyridin-3-yl-7H-isoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide
SMILESCC12CC=CC(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)=C1C(=O)N(c1cccnc1)C2=O
InChIInChI=1S/C21H16F3N3O5S/c1-20-10-2-5-16(17(20)18(28)27(19(20)29)13-4-3-11-25-12-13)26-33(30,31)15-8-6-14(7-9-15)32-21(22,23)24/h2-9,11-12,26H,10H2,1H3
InChIKeySQQPPNROBPZUEC-UHFFFAOYSA-N
XLogP3.05
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 118205023
N-[4-(1-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 162599035
8-pyridin-3-ylsulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 59577912
(5Z)-3-pyridin-3-yl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 134032446
N-[2-(5-methyl-3-pyridin-3-ylpyrazol-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 121020081
4-tert-butyl-N-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide
CID 118197598
N-(2-methoxypyrimidin-5-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 71799812
4-(trifluoromethoxy)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 3346091
4-tert-butyl-N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide
CID 118197471
N-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 121149786
N-(5-methyl-1H-pyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 63822968
N-[(1-pyridin-4-yltriazol-4-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 121196161

Frequently Asked Questions

What is the IUPAC name of N-(7a-methyl-1,3-dioxo-2-pyridin-3-yl-7H-isoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-(7a-methyl-1,3-dioxo-2-pyridin-3-yl-7H-isoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide (CID 146876675) is N-(7a-methyl-1,3-dioxo-2-pyridin-3-yl-7H-isoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-(7a-methyl-1,3-dioxo-2-pyridin-3-yl-7H-isoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-(7a-methyl-1,3-dioxo-2-pyridin-3-yl-7H-isoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide is CC12CC=CC(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)=C1C(=O)N(c1cccnc1)C2=O.
What is the InChIKey of N-(7a-methyl-1,3-dioxo-2-pyridin-3-yl-7H-isoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is SQQPPNROBPZUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O5S/c1-20-10-2-5-16(17(20)18(28)27(19(20)29)13-4-3-11-25-12-13)26-33(30,31)15-8-6-14(7-9-15)32-21(22,23)24/h2-9,11-12,26H,10H2,1H3.
What are the key properties of N-(7a-methyl-1,3-dioxo-2-pyridin-3-yl-7H-isoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide?
N-(7a-methyl-1,3-dioxo-2-pyridin-3-yl-7H-isoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 479.44 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7a-methyl-1,3-dioxo-2-pyridin-3-yl-7H-isoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 146876675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).