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

C24H22ClN3O5S — CID 91810833

IUPAC4-tert-butyl-N-[7-chloro-2-(2-methoxy-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
SMILESCOc1ncccc1N1C(=O)c2c(Cl)ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C1=O
InChIInChI=1S/C24H22ClN3O5S/c1-24(2,3)14-7-9-15(10-8-14)34(31,32)27-17-12-11-16(25)19-20(17)23(30)28(22(19)29)18-6-5-13-26-21(18)33-4/h5-13,27H,1-4H3
InChIKeyZPVJGKVXWYCBRK-UHFFFAOYSA-N
MW499.98 g/mol
LogP4.64
Rot. Bonds5

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

4-tert-butyl-N-[7-chloro-2-(2-methoxy-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide (PubChem CID 91810833) 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-(2-methoxy-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[7-chloro-2-(2-methoxy-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
PubChem CID91810833
Molecular FormulaC24H22ClN3O5S
Molecular Weight499.98 g/mol
Exact Mass499.10
IUPAC Name4-tert-butyl-N-[7-chloro-2-(2-methoxy-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
SMILESCOc1ncccc1N1C(=O)c2c(Cl)ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C1=O
InChIInChI=1S/C24H22ClN3O5S/c1-24(2,3)14-7-9-15(10-8-14)34(31,32)27-17-12-11-16(25)19-20(17)23(30)28(22(19)29)18-6-5-13-26-21(18)33-4/h5-13,27H,1-4H3
InChIKeyZPVJGKVXWYCBRK-UHFFFAOYSA-N
XLogP4.64
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 54.64
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-(2-methoxy-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[7-chloro-2-(2-methoxy-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide (CID 91810833) is 4-tert-butyl-N-[7-chloro-2-(2-methoxy-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[7-chloro-2-(2-methoxy-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[7-chloro-2-(2-methoxy-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide is COc1ncccc1N1C(=O)c2c(Cl)ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C1=O.
What is the InChIKey of 4-tert-butyl-N-[7-chloro-2-(2-methoxy-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The InChIKey is ZPVJGKVXWYCBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O5S/c1-24(2,3)14-7-9-15(10-8-14)34(31,32)27-17-12-11-16(25)19-20(17)23(30)28(22(19)29)18-6-5-13-26-21(18)33-4/h5-13,27H,1-4H3.
What are the key properties of 4-tert-butyl-N-[7-chloro-2-(2-methoxy-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
4-tert-butyl-N-[7-chloro-2-(2-methoxy-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide has a molecular weight of 499.98 g/mol, XLogP of 4.64, 5 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-(2-methoxy-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide is sourced from PubChem (CID 91810833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).