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

C23H20ClN3O5S — CID 118197481

IUPAC4-tert-butyl-N-[7-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(c2ccc[n+]([O-])c2)C3=O)cc1
InChIInChI=1S/C23H20ClN3O5S/c1-23(2,3)14-6-8-16(9-7-14)33(31,32)25-18-11-10-17(24)19-20(18)22(29)27(21(19)28)15-5-4-12-26(30)13-15/h4-13,25H,1-3H3
InChIKeyLJAZXZJKTNHUQR-UHFFFAOYSA-N
MW485.95 g/mol
LogP3.87
Rot. Bonds4

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

4-tert-butyl-N-[7-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide (PubChem CID 118197481) has the molecular formula C23H20ClN3O5S and a molecular weight of 485.95 g/mol. Its IUPAC name is 4-tert-butyl-N-[7-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[7-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
PubChem CID118197481
Molecular FormulaC23H20ClN3O5S
Molecular Weight485.95 g/mol
Exact Mass485.08
IUPAC Name4-tert-butyl-N-[7-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(c2ccc[n+]([O-])c2)C3=O)cc1
InChIInChI=1S/C23H20ClN3O5S/c1-23(2,3)14-6-8-16(9-7-14)33(31,32)25-18-11-10-17(24)19-20(18)22(29)27(21(19)28)15-5-4-12-26(30)13-15/h4-13,25H,1-3H3
InChIKeyLJAZXZJKTNHUQR-UHFFFAOYSA-N
XLogP3.87
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
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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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[7-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[7-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide (CID 118197481) is 4-tert-butyl-N-[7-chloro-2-(1-oxidopyridin-1-ium-3-yl)-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)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[7-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(c2ccc[n+]([O-])c2)C3=O)cc1.
What is the InChIKey of 4-tert-butyl-N-[7-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The InChIKey is LJAZXZJKTNHUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O5S/c1-23(2,3)14-6-8-16(9-7-14)33(31,32)25-18-11-10-17(24)19-20(18)22(29)27(21(19)28)15-5-4-12-26(30)13-15/h4-13,25H,1-3H3.
What are the key properties of 4-tert-butyl-N-[7-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
4-tert-butyl-N-[7-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide has a molecular weight of 485.95 g/mol, XLogP of 3.87, 4 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)-1,3-dioxoisoindol-4-yl]benzenesulfonamide is sourced from PubChem (CID 118197481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).