4-tert-butyl-N-[7-chloro-2-(5-ethoxy-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide

C25H24ClN3O5S — CID 118204645

IUPAC4-tert-butyl-N-[7-chloro-2-(5-ethoxy-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
SMILESCCOc1cncc(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)c1
InChIInChI=1S/C25H24ClN3O5S/c1-5-34-17-12-16(13-27-14-17)29-23(30)21-19(26)10-11-20(22(21)24(29)31)28-35(32,33)18-8-6-15(7-9-18)25(2,3)4/h6-14,28H,5H2,1-4H3
InChIKeyNBAUJRSKYNXFHS-UHFFFAOYSA-N
MW514.00 g/mol
LogP5.03
Rot. Bonds6

About 4-tert-butyl-N-[7-chloro-2-(5-ethoxy-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide

4-tert-butyl-N-[7-chloro-2-(5-ethoxy-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide (PubChem CID 118204645) has the molecular formula C25H24ClN3O5S and a molecular weight of 514.00 g/mol. Its IUPAC name is 4-tert-butyl-N-[7-chloro-2-(5-ethoxy-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[7-chloro-2-(5-ethoxy-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
PubChem CID118204645
Molecular FormulaC25H24ClN3O5S
Molecular Weight514.00 g/mol
Exact Mass513.11
IUPAC Name4-tert-butyl-N-[7-chloro-2-(5-ethoxy-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
SMILESCCOc1cncc(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)c1
InChIInChI=1S/C25H24ClN3O5S/c1-5-34-17-12-16(13-27-14-17)29-23(30)21-19(26)10-11-20(22(21)24(29)31)28-35(32,33)18-8-6-15(7-9-18)25(2,3)4/h6-14,28H,5H2,1-4H3
InChIKeyNBAUJRSKYNXFHS-UHFFFAOYSA-N
XLogP5.03
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.00
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[7-chloro-2-(5-ethoxy-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[7-chloro-2-(5-ethoxy-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide (CID 118204645) is 4-tert-butyl-N-[7-chloro-2-(5-ethoxy-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[7-chloro-2-(5-ethoxy-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[7-chloro-2-(5-ethoxy-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide is CCOc1cncc(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)c1.
What is the InChIKey of 4-tert-butyl-N-[7-chloro-2-(5-ethoxy-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The InChIKey is NBAUJRSKYNXFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O5S/c1-5-34-17-12-16(13-27-14-17)29-23(30)21-19(26)10-11-20(22(21)24(29)31)28-35(32,33)18-8-6-15(7-9-18)25(2,3)4/h6-14,28H,5H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[7-chloro-2-(5-ethoxy-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
4-tert-butyl-N-[7-chloro-2-(5-ethoxy-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide has a molecular weight of 514.00 g/mol, XLogP of 5.03, 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-(5-ethoxy-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide is sourced from PubChem (CID 118204645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).