4-tert-butyl-N-[7-chloro-2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide

C24H22ClN3O5S — CID 118197423

IUPAC4-tert-butyl-N-[7-chloro-2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2ccc[n+]([O-])c2)C3=O)cc1
InChIInChI=1S/C24H22ClN3O5S/c1-24(2,3)16-6-8-17(9-7-16)34(32,33)26-19-11-10-18(25)20-21(19)23(30)28(22(20)29)14-15-5-4-12-27(31)13-15/h4-13,26H,14H2,1-3H3
InChIKeyNYFMBNUDUROXPI-UHFFFAOYSA-N
MW499.98 g/mol
LogP3.87
Rot. Bonds5

About 4-tert-butyl-N-[7-chloro-2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide

4-tert-butyl-N-[7-chloro-2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide (PubChem CID 118197423) has the molecular formula C24H22ClN3O5S and a molecular weight of 499.98 g/mol. Its IUPAC name is 4-tert-butyl-N-[7-chloro-2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[7-chloro-2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
PubChem CID118197423
Molecular FormulaC24H22ClN3O5S
Molecular Weight499.98 g/mol
Exact Mass499.10
IUPAC Name4-tert-butyl-N-[7-chloro-2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2ccc[n+]([O-])c2)C3=O)cc1
InChIInChI=1S/C24H22ClN3O5S/c1-24(2,3)16-6-8-17(9-7-16)34(32,33)26-19-11-10-18(25)20-21(19)23(30)28(22(20)29)14-15-5-4-12-27(31)13-15/h4-13,26H,14H2,1-3H3
InChIKeyNYFMBNUDUROXPI-UHFFFAOYSA-N
XLogP3.87
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Vercirnon
CID 10343454
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-methyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide
CID 118197424
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-2-(6-methoxy-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 118197461
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-[7-cyano-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide
CID 118197515
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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[7-chloro-2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[7-chloro-2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide (CID 118197423) is 4-tert-butyl-N-[7-chloro-2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[7-chloro-2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[7-chloro-2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2ccc[n+]([O-])c2)C3=O)cc1.
What is the InChIKey of 4-tert-butyl-N-[7-chloro-2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The InChIKey is NYFMBNUDUROXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O5S/c1-24(2,3)16-6-8-17(9-7-16)34(32,33)26-19-11-10-18(25)20-21(19)23(30)28(22(20)29)14-15-5-4-12-27(31)13-15/h4-13,26H,14H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[7-chloro-2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
4-tert-butyl-N-[7-chloro-2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide has a molecular weight of 499.98 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[7-chloro-2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide is sourced from PubChem (CID 118197423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).