4-tert-butyl-N-[7-chloro-2-(6-ethoxy-1-oxidopyridin-1-ium-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide

C25H24ClN3O6S — CID 118204763

IUPAC4-tert-butyl-N-[7-chloro-2-(6-ethoxy-1-oxidopyridin-1-ium-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
SMILESCCOc1cccc(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)[n+]1[O-]
InChIInChI=1S/C25H24ClN3O6S/c1-5-35-20-8-6-7-19(29(20)32)28-23(30)21-17(26)13-14-18(22(21)24(28)31)27-36(33,34)16-11-9-15(10-12-16)25(2,3)4/h6-14,27H,5H2,1-4H3
InChIKeyMRZAYYSIRRXKFL-UHFFFAOYSA-N
MW530.00 g/mol
LogP4.27
Rot. Bonds6

About 4-tert-butyl-N-[7-chloro-2-(6-ethoxy-1-oxidopyridin-1-ium-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide

4-tert-butyl-N-[7-chloro-2-(6-ethoxy-1-oxidopyridin-1-ium-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide (PubChem CID 118204763) has the molecular formula C25H24ClN3O6S and a molecular weight of 530.00 g/mol. Its IUPAC name is 4-tert-butyl-N-[7-chloro-2-(6-ethoxy-1-oxidopyridin-1-ium-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[7-chloro-2-(6-ethoxy-1-oxidopyridin-1-ium-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
PubChem CID118204763
Molecular FormulaC25H24ClN3O6S
Molecular Weight530.00 g/mol
Exact Mass529.11
IUPAC Name4-tert-butyl-N-[7-chloro-2-(6-ethoxy-1-oxidopyridin-1-ium-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
SMILESCCOc1cccc(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)[n+]1[O-]
InChIInChI=1S/C25H24ClN3O6S/c1-5-35-20-8-6-7-19(29(20)32)28-23(30)21-17(26)13-14-18(22(21)24(28)31)27-36(33,34)16-11-9-15(10-12-16)25(2,3)4/h6-14,27H,5H2,1-4H3
InChIKeyMRZAYYSIRRXKFL-UHFFFAOYSA-N
XLogP4.27
TPSA119.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.00
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-tert-butyl-N-[7-chloro-2-(5-ethyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 137447672
4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindol-4-yl]benzenesulfonamide
CID 118204692
4-tert-butyl-N-[7-chloro-2-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 134501935
4-tert-butyl-N-[7-chloro-2-(5-methoxy-4-methyl-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 118204624
4-tert-butyl-N-[7-chloro-2-(1-methyl-2H-pyridin-5-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 123432455
4-tert-butyl-N-[7-chloro-2-(5-methoxy-6-methyl-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 118204670
4-tert-butyl-N-[7-chloro-2-(2-cyano-5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 118205008
4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(6-ethoxy-1-hydroxypyridin-1-ium-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-4-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-fluoro-N-[2-[(3-isocyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 160579359
[5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-4-methyl-3-pyridinyl] methanesulfonate
CID 137447547
4-tert-butyl-N-[7-chloro-2-[(4-methyl-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 118204615
4-tert-butyl-N-[7-chloro-2-[(5-hydroxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 144874800
4-tert-butyl-N-[7-chloro-2-[(3-methoxyphenyl)methyl]-1-oxo-3H-isoindol-4-yl]benzenesulfonamide
CID 144874769

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[7-chloro-2-(6-ethoxy-1-oxidopyridin-1-ium-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[7-chloro-2-(6-ethoxy-1-oxidopyridin-1-ium-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide (CID 118204763) is 4-tert-butyl-N-[7-chloro-2-(6-ethoxy-1-oxidopyridin-1-ium-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[7-chloro-2-(6-ethoxy-1-oxidopyridin-1-ium-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[7-chloro-2-(6-ethoxy-1-oxidopyridin-1-ium-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide is CCOc1cccc(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)[n+]1[O-].
What is the InChIKey of 4-tert-butyl-N-[7-chloro-2-(6-ethoxy-1-oxidopyridin-1-ium-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The InChIKey is MRZAYYSIRRXKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O6S/c1-5-35-20-8-6-7-19(29(20)32)28-23(30)21-17(26)13-14-18(22(21)24(28)31)27-36(33,34)16-11-9-15(10-12-16)25(2,3)4/h6-14,27H,5H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[7-chloro-2-(6-ethoxy-1-oxidopyridin-1-ium-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
4-tert-butyl-N-[7-chloro-2-(6-ethoxy-1-oxidopyridin-1-ium-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide has a molecular weight of 530.00 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[7-chloro-2-(6-ethoxy-1-oxidopyridin-1-ium-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide is sourced from PubChem (CID 118204763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).