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

C24H22ClN3O4S — CID 118197510

IUPAC4-tert-butyl-N-[7-chloro-2-(5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
SMILESCc1cncc(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)c1
InChIInChI=1S/C24H22ClN3O4S/c1-14-11-16(13-26-12-14)28-22(29)20-18(25)9-10-19(21(20)23(28)30)27-33(31,32)17-7-5-15(6-8-17)24(2,3)4/h5-13,27H,1-4H3
InChIKeyXNCZRQGVYNPCCU-UHFFFAOYSA-N
MW483.98 g/mol
LogP4.94
Rot. Bonds4

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

4-tert-butyl-N-[7-chloro-2-(5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide (PubChem CID 118197510) has the molecular formula C24H22ClN3O4S and a molecular weight of 483.98 g/mol. Its IUPAC name is 4-tert-butyl-N-[7-chloro-2-(5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[7-chloro-2-(5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
PubChem CID118197510
Molecular FormulaC24H22ClN3O4S
Molecular Weight483.98 g/mol
Exact Mass483.10
IUPAC Name4-tert-butyl-N-[7-chloro-2-(5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
SMILESCc1cncc(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)c1
InChIInChI=1S/C24H22ClN3O4S/c1-14-11-16(13-26-12-14)28-22(29)20-18(25)9-10-19(21(20)23(28)30)27-33(31,32)17-7-5-15(6-8-17)24(2,3)4/h5-13,27H,1-4H3
InChIKeyXNCZRQGVYNPCCU-UHFFFAOYSA-N
XLogP4.94
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[7-chloro-2-(5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide (CID 118197510) is 4-tert-butyl-N-[7-chloro-2-(5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[7-chloro-2-(5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[7-chloro-2-(5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide is Cc1cncc(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-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The InChIKey is XNCZRQGVYNPCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4S/c1-14-11-16(13-26-12-14)28-22(29)20-18(25)9-10-19(21(20)23(28)30)27-33(31,32)17-7-5-15(6-8-17)24(2,3)4/h5-13,27H,1-4H3.
What are the key properties of 4-tert-butyl-N-[7-chloro-2-(5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
4-tert-butyl-N-[7-chloro-2-(5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide has a molecular weight of 483.98 g/mol, XLogP of 4.94, 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-(5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide is sourced from PubChem (CID 118197510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).