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

C25H24ClN3O5S — CID 118204739

IUPAC4-tert-butyl-N-[7-chloro-2-[(2-methoxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
SMILESCOc1ncccc1CN1C(=O)c2c(Cl)ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C1=O
InChIInChI=1S/C25H24ClN3O5S/c1-25(2,3)16-7-9-17(10-8-16)35(32,33)28-19-12-11-18(26)20-21(19)24(31)29(23(20)30)14-15-6-5-13-27-22(15)34-4/h5-13,28H,14H2,1-4H3
InChIKeyCEDZGYPMDYRFHD-UHFFFAOYSA-N
MW514.00 g/mol
LogP4.64
Rot. Bonds6

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

4-tert-butyl-N-[7-chloro-2-[(2-methoxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide (PubChem CID 118204739) 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-[(2-methoxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[7-chloro-2-[(2-methoxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
PubChem CID118204739
Molecular FormulaC25H24ClN3O5S
Molecular Weight514.00 g/mol
Exact Mass513.11
IUPAC Name4-tert-butyl-N-[7-chloro-2-[(2-methoxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
SMILESCOc1ncccc1CN1C(=O)c2c(Cl)ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C1=O
InChIInChI=1S/C25H24ClN3O5S/c1-25(2,3)16-7-9-17(10-8-16)35(32,33)28-19-12-11-18(26)20-21(19)24(31)29(23(20)30)14-15-6-5-13-27-22(15)34-4/h5-13,28H,14H2,1-4H3
InChIKeyCEDZGYPMDYRFHD-UHFFFAOYSA-N
XLogP4.64
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.00
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)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[7-chloro-2-[(2-methoxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide (CID 118204739) is 4-tert-butyl-N-[7-chloro-2-[(2-methoxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[7-chloro-2-[(2-methoxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[7-chloro-2-[(2-methoxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide is COc1ncccc1CN1C(=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)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The InChIKey is CEDZGYPMDYRFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O5S/c1-25(2,3)16-7-9-17(10-8-16)35(32,33)28-19-12-11-18(26)20-21(19)24(31)29(23(20)30)14-15-6-5-13-27-22(15)34-4/h5-13,28H,14H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[7-chloro-2-[(2-methoxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
4-tert-butyl-N-[7-chloro-2-[(2-methoxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide has a molecular weight of 514.00 g/mol, XLogP of 4.64, 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-[(2-methoxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide is sourced from PubChem (CID 118204739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).