N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide

C21H13ClF3N3O4S — CID 118204690

IUPACN-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C1c2c(Cl)ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2C(=O)N1Cc1cccnc1
InChIInChI=1S/C21H13ClF3N3O4S/c22-15-7-8-16(27-33(31,32)14-5-3-13(4-6-14)21(23,24)25)18-17(15)19(29)28(20(18)30)11-12-2-1-9-26-10-12/h1-10,27H,11H2
InChIKeyMEJFUUGDZKSZMH-UHFFFAOYSA-N
MW495.87 g/mol
LogP4.35
Rot. Bonds5

About N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide

N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 118204690) has the molecular formula C21H13ClF3N3O4S and a molecular weight of 495.87 g/mol. Its IUPAC name is N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID118204690
Molecular FormulaC21H13ClF3N3O4S
Molecular Weight495.87 g/mol
Exact Mass495.03
IUPAC NameN-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C1c2c(Cl)ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2C(=O)N1Cc1cccnc1
InChIInChI=1S/C21H13ClF3N3O4S/c22-15-7-8-16(27-33(31,32)14-5-3-13(4-6-14)21(23,24)25)18-17(15)19(29)28(20(18)30)11-12-2-1-9-26-10-12/h1-10,27H,11H2
InChIKeyMEJFUUGDZKSZMH-UHFFFAOYSA-N
XLogP4.35
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.87
LogP ≤ 54.35
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-tert-butyl-N-[7-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 118197428
4-tert-butyl-N-[7-chloro-2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 118197423
4-tert-butyl-N-[7-chloro-2-(2-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 118197452
4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide
CID 118197480
4-tert-butyl-N-[7-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 118197481
4-tert-butyl-N-(7-chloro-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide
CID 118197490
4-tert-butyl-N-[7-chloro-2-(5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 118197510
4-tert-butyl-N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide
CID 118197518
4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(2-pyridin-3-ylethyl)isoindol-4-yl]benzenesulfonamide
CID 118197543
4-tert-butyl-N-[7-chloro-2-[(3-fluoro-2-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 118204555
4-tert-butyl-N-[7-chloro-2-(4-methyl-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 118204596
4-tert-butyl-N-[7-chloro-2-[(5-cyano-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 118204597

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide (CID 118204690) is N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide is O=C1c2c(Cl)ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2C(=O)N1Cc1cccnc1.
What is the InChIKey of N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MEJFUUGDZKSZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N3O4S/c22-15-7-8-16(27-33(31,32)14-5-3-13(4-6-14)21(23,24)25)18-17(15)19(29)28(20(18)30)11-12-2-1-9-26-10-12/h1-10,27H,11H2.
What are the key properties of N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide?
N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 495.87 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118204690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).