N-[2-(3,4-dihydropyridin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide

C21H15F4N3O4S — CID 148671075

IUPACN-[2-(3,4-dihydropyridin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C1c2cccc(NS(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)c2C(=O)N1CC1C=NC=CC1
InChIInChI=1S/C21H15F4N3O4S/c22-16-7-6-13(9-15(16)21(23,24)25)33(31,32)27-17-5-1-4-14-18(17)20(30)28(19(14)29)11-12-3-2-8-26-10-12/h1-2,4-10,12,27H,3,11H2
InChIKeyNPSOCYWQNGUHRE-UHFFFAOYSA-N
MW481.43 g/mol
LogP3.85
Rot. Bonds5

About N-[2-(3,4-dihydropyridin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide

N-[2-(3,4-dihydropyridin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 148671075) has the molecular formula C21H15F4N3O4S and a molecular weight of 481.43 g/mol. Its IUPAC name is N-[2-(3,4-dihydropyridin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydropyridin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
PubChem CID148671075
Molecular FormulaC21H15F4N3O4S
Molecular Weight481.43 g/mol
Exact Mass481.07
IUPAC NameN-[2-(3,4-dihydropyridin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C1c2cccc(NS(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)c2C(=O)N1CC1C=NC=CC1
InChIInChI=1S/C21H15F4N3O4S/c22-16-7-6-13(9-15(16)21(23,24)25)33(31,32)27-17-5-1-4-14-18(17)20(30)28(19(14)29)11-12-3-2-8-26-10-12/h1-2,4-10,12,27H,3,11H2
InChIKeyNPSOCYWQNGUHRE-UHFFFAOYSA-N
XLogP3.85
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 121149546
N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 162659078
N-(4-chloro-2-fluorophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 60585547
N-[2-[(3-cyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 118204746
N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 60585658
3-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]-2-methylbenzamide
CID 47073253
N-(2,4-difluoro-3-iodophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 156833350
N-cyclohexyl-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 52746543
N-(3,5-dimethoxyphenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 51125858
N-(5-bromo-2-methoxy-3-pyridinyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 118321360
3-chloro-4-fluoro-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3809875
4-fluoro-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 121135423

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydropyridin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-(3,4-dihydropyridin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide (CID 148671075) is N-[2-(3,4-dihydropyridin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydropyridin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydropyridin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide is O=C1c2cccc(NS(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)c2C(=O)N1CC1C=NC=CC1.
What is the InChIKey of N-[2-(3,4-dihydropyridin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NPSOCYWQNGUHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N3O4S/c22-16-7-6-13(9-15(16)21(23,24)25)33(31,32)27-17-5-1-4-14-18(17)20(30)28(19(14)29)11-12-3-2-8-26-10-12/h1-2,4-10,12,27H,3,11H2.
What are the key properties of N-[2-(3,4-dihydropyridin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
N-[2-(3,4-dihydropyridin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 481.43 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydropyridin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 148671075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).