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

C25H24ClN3O4S — CID 137447621

IUPAC4-tert-butyl-N-[7-chloro-2-[(2-methoxy-4-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfinamide
SMILESCOc1cc(CN2C(=O)c3c(Cl)ccc(NS(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)ccn1
InChIInChI=1S/C25H24ClN3O4S/c1-25(2,3)16-5-7-17(8-6-16)34(32)28-19-10-9-18(26)21-22(19)24(31)29(23(21)30)14-15-11-12-27-20(13-15)33-4/h5-13,28H,14H2,1-4H3
InChIKeyNAJLJBKNZUZKCU-UHFFFAOYSA-N
MW498.00 g/mol
LogP4.97
Rot. Bonds6

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

4-tert-butyl-N-[7-chloro-2-[(2-methoxy-4-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfinamide (PubChem CID 137447621) has the molecular formula C25H24ClN3O4S and a molecular weight of 498.00 g/mol. Its IUPAC name is 4-tert-butyl-N-[7-chloro-2-[(2-methoxy-4-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfinamide.

Molecular Properties

Compound Name4-tert-butyl-N-[7-chloro-2-[(2-methoxy-4-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfinamide
PubChem CID137447621
Molecular FormulaC25H24ClN3O4S
Molecular Weight498.00 g/mol
Exact Mass497.12
IUPAC Name4-tert-butyl-N-[7-chloro-2-[(2-methoxy-4-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfinamide
SMILESCOc1cc(CN2C(=O)c3c(Cl)ccc(NS(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)ccn1
InChIInChI=1S/C25H24ClN3O4S/c1-25(2,3)16-5-7-17(8-6-16)34(32)28-19-10-9-18(26)21-22(19)24(31)29(23(21)30)14-15-11-12-27-20(13-15)33-4/h5-13,28H,14H2,1-4H3
InChIKeyNAJLJBKNZUZKCU-UHFFFAOYSA-N
XLogP4.97
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 54.97
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-[(2-methoxy-4-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfinamide?
The IUPAC name of 4-tert-butyl-N-[7-chloro-2-[(2-methoxy-4-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfinamide (CID 137447621) is 4-tert-butyl-N-[7-chloro-2-[(2-methoxy-4-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfinamide.
What is the SMILES notation for 4-tert-butyl-N-[7-chloro-2-[(2-methoxy-4-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfinamide?
The canonical SMILES for 4-tert-butyl-N-[7-chloro-2-[(2-methoxy-4-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfinamide is COc1cc(CN2C(=O)c3c(Cl)ccc(NS(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)ccn1.
What is the InChIKey of 4-tert-butyl-N-[7-chloro-2-[(2-methoxy-4-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfinamide?
The InChIKey is NAJLJBKNZUZKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4S/c1-25(2,3)16-5-7-17(8-6-16)34(32)28-19-10-9-18(26)21-22(19)24(31)29(23(21)30)14-15-11-12-27-20(13-15)33-4/h5-13,28H,14H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[7-chloro-2-[(2-methoxy-4-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfinamide?
4-tert-butyl-N-[7-chloro-2-[(2-methoxy-4-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfinamide has a molecular weight of 498.00 g/mol, XLogP of 4.97, 6 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-[(2-methoxy-4-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfinamide is sourced from PubChem (CID 137447621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).