4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide

C24H22ClN3O4S — CID 118197480

IUPAC4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2cccnc2)C3=O)cc1
InChIInChI=1S/C24H22ClN3O4S/c1-24(2,3)16-6-8-17(9-7-16)33(31,32)27-19-11-10-18(25)20-21(19)23(30)28(22(20)29)14-15-5-4-12-26-13-15/h4-13,27H,14H2,1-3H3
InChIKeyPBURDMGHFQZXSM-UHFFFAOYSA-N
MW483.98 g/mol
LogP4.63
Rot. Bonds5

About 4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide

4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide (PubChem CID 118197480) has the molecular formula C24H22ClN3O4S and a molecular weight of 483.98 g/mol. Its IUPAC name is 4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide
PubChem CID118197480
Molecular FormulaC24H22ClN3O4S
Molecular Weight483.98 g/mol
Exact Mass483.10
IUPAC Name4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2cccnc2)C3=O)cc1
InChIInChI=1S/C24H22ClN3O4S/c1-24(2,3)16-6-8-17(9-7-16)33(31,32)27-19-11-10-18(25)20-21(19)23(30)28(22(20)29)14-15-5-4-12-26-13-15/h4-13,27H,14H2,1-3H3
InChIKeyPBURDMGHFQZXSM-UHFFFAOYSA-N
XLogP4.63
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 54.63
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-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide (CID 118197480) is 4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2cccnc2)C3=O)cc1.
What is the InChIKey of 4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide?
The InChIKey is PBURDMGHFQZXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4S/c1-24(2,3)16-6-8-17(9-7-16)33(31,32)27-19-11-10-18(25)20-21(19)23(30)28(22(20)29)14-15-5-4-12-26-13-15/h4-13,27H,14H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide?
4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide has a molecular weight of 483.98 g/mol, XLogP of 4.63, 5 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-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide is sourced from PubChem (CID 118197480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).