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

C25H24ClN3O4S — CID 118204615

IUPAC4-tert-butyl-N-[7-chloro-2-[(4-methyl-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
SMILESCc1ccncc1CN1C(=O)c2c(Cl)ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C1=O
InChIInChI=1S/C25H24ClN3O4S/c1-15-11-12-27-13-16(15)14-29-23(30)21-19(26)9-10-20(22(21)24(29)31)28-34(32,33)18-7-5-17(6-8-18)25(2,3)4/h5-13,28H,14H2,1-4H3
InChIKeyOXENQXHEODIXPR-UHFFFAOYSA-N
MW498.00 g/mol
LogP4.94
Rot. Bonds5

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

4-tert-butyl-N-[7-chloro-2-[(4-methyl-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide (PubChem CID 118204615) 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-[(4-methyl-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[7-chloro-2-[(4-methyl-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
PubChem CID118204615
Molecular FormulaC25H24ClN3O4S
Molecular Weight498.00 g/mol
Exact Mass497.12
IUPAC Name4-tert-butyl-N-[7-chloro-2-[(4-methyl-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
SMILESCc1ccncc1CN1C(=O)c2c(Cl)ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C1=O
InChIInChI=1S/C25H24ClN3O4S/c1-15-11-12-27-13-16(15)14-29-23(30)21-19(26)9-10-20(22(21)24(29)31)28-34(32,33)18-7-5-17(6-8-18)25(2,3)4/h5-13,28H,14H2,1-4H3
InChIKeyOXENQXHEODIXPR-UHFFFAOYSA-N
XLogP4.94
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
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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Related Compounds

4-tert-butyl-N-[7-chloro-2-[(5-hydroxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 144874800
4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindol-4-yl]benzenesulfonamide
CID 118204692
4-tert-butyl-N-[7-chloro-2-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 134501935
4-tert-butyl-N-[7-chloro-2-(5-methoxy-4-methyl-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 118204624
4-tert-butyl-N-[7-chloro-2-(5-ethyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 137447672
[5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-4-methyl-3-pyridinyl] methanesulfonate
CID 137447547
4-tert-butyl-N-[7-chloro-2-(5-methoxy-6-methyl-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 118204670
4-tert-butyl-N-[7-chloro-2-(1-methyl-2H-pyridin-5-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 123432455
4-tert-butyl-N-[7-chloro-2-(2-cyano-5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 118205008
4-tert-butyl-N-[7-chloro-2-(6-ethoxy-1-oxidopyridin-1-ium-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 118204763
N-[7-methoxy-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 118204961
4-tert-butyl-N-(4-chloro-2-methylphenyl)benzenesulfonamide
CID 3644153

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[7-chloro-2-[(4-methyl-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[7-chloro-2-[(4-methyl-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide (CID 118204615) is 4-tert-butyl-N-[7-chloro-2-[(4-methyl-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[7-chloro-2-[(4-methyl-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[7-chloro-2-[(4-methyl-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide is Cc1ccncc1CN1C(=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-[(4-methyl-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The InChIKey is OXENQXHEODIXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4S/c1-15-11-12-27-13-16(15)14-29-23(30)21-19(26)9-10-20(22(21)24(29)31)28-34(32,33)18-7-5-17(6-8-18)25(2,3)4/h5-13,28H,14H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[7-chloro-2-[(4-methyl-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
4-tert-butyl-N-[7-chloro-2-[(4-methyl-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide has a molecular weight of 498.00 g/mol, XLogP of 4.94, 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-2-[(4-methyl-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide is sourced from PubChem (CID 118204615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).