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

C24H22ClN3O5S — CID 144874800

IUPAC4-tert-butyl-N-[7-chloro-2-[(5-hydroxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2cncc(O)c2)C3=O)cc1
InChIInChI=1S/C24H22ClN3O5S/c1-24(2,3)15-4-6-17(7-5-15)34(32,33)27-19-9-8-18(25)20-21(19)23(31)28(22(20)30)13-14-10-16(29)12-26-11-14/h4-12,27,29H,13H2,1-3H3
InChIKeyUYHVSZQEVNOUAG-UHFFFAOYSA-N
MW499.98 g/mol
LogP4.34
Rot. Bonds5

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

4-tert-butyl-N-[7-chloro-2-[(5-hydroxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide (PubChem CID 144874800) 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-[(5-hydroxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[7-chloro-2-[(5-hydroxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
PubChem CID144874800
Molecular FormulaC24H22ClN3O5S
Molecular Weight499.98 g/mol
Exact Mass499.10
IUPAC Name4-tert-butyl-N-[7-chloro-2-[(5-hydroxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2cncc(O)c2)C3=O)cc1
InChIInChI=1S/C24H22ClN3O5S/c1-24(2,3)15-4-6-17(7-5-15)34(32,33)27-19-9-8-18(25)20-21(19)23(31)28(22(20)30)13-14-10-16(29)12-26-11-14/h4-12,27,29H,13H2,1-3H3
InChIKeyUYHVSZQEVNOUAG-UHFFFAOYSA-N
XLogP4.34
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 54.34
H-Bond Donors ≤ 52
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-hydroxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[7-chloro-2-[(5-hydroxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide (CID 144874800) is 4-tert-butyl-N-[7-chloro-2-[(5-hydroxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[7-chloro-2-[(5-hydroxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[7-chloro-2-[(5-hydroxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2cncc(O)c2)C3=O)cc1.
What is the InChIKey of 4-tert-butyl-N-[7-chloro-2-[(5-hydroxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The InChIKey is UYHVSZQEVNOUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O5S/c1-24(2,3)15-4-6-17(7-5-15)34(32,33)27-19-9-8-18(25)20-21(19)23(31)28(22(20)30)13-14-10-16(29)12-26-11-14/h4-12,27,29H,13H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[7-chloro-2-[(5-hydroxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
4-tert-butyl-N-[7-chloro-2-[(5-hydroxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide has a molecular weight of 499.98 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 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-hydroxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide is sourced from PubChem (CID 144874800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).