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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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).