3-tert-butyl-N-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindol-4-yl]benzenesulfonamide

C24H25N3O4S — CID 134501954

IUPAC3-tert-butyl-N-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindol-4-yl]benzenesulfonamide
SMILESCC(C)(C)c1cccc(S(=O)(=O)Nc2cccc3c2C(=O)N(Cc2cccnc2)C3O)c1
InChIInChI=1S/C24H25N3O4S/c1-24(2,3)17-8-4-9-18(13-17)32(30,31)26-20-11-5-10-19-21(20)23(29)27(22(19)28)15-16-7-6-12-25-14-16/h4-14,22,26,28H,15H2,1-3H3
InChIKeyNSTHMJRTLCCPJZ-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.83
Rot. Bonds5

About 3-tert-butyl-N-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindol-4-yl]benzenesulfonamide

3-tert-butyl-N-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindol-4-yl]benzenesulfonamide (PubChem CID 134501954) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is 3-tert-butyl-N-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-tert-butyl-N-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindol-4-yl]benzenesulfonamide
PubChem CID134501954
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name3-tert-butyl-N-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindol-4-yl]benzenesulfonamide
SMILESCC(C)(C)c1cccc(S(=O)(=O)Nc2cccc3c2C(=O)N(Cc2cccnc2)C3O)c1
InChIInChI=1S/C24H25N3O4S/c1-24(2,3)17-8-4-9-18(13-17)32(30,31)26-20-11-5-10-19-21(20)23(29)27(22(19)28)15-16-7-6-12-25-14-16/h4-14,22,26,28H,15H2,1-3H3
InChIKeyNSTHMJRTLCCPJZ-UHFFFAOYSA-N
XLogP3.83
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(pyridin-3-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 2336757
4-tert-butyl-N-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide
CID 118197598
N-[7-methoxy-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 118204961
4-tert-butyl-N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide
CID 118197471
N-[3-[(3-tert-butylphenyl)sulfamoyl]phenyl]pyridine-3-carboxamide
CID 164776585
4-tert-butyl-N-[7-chloro-2-[(5-hydroxy-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 144874800
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108579846
3-(4-tert-butylphenyl)-1-oxo-2-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 134091293
3-methyl-N-[4-(pyridin-3-ylmethylamino)phenyl]benzenesulfonamide
CID 112983095
3-[(2-bromo-5-methylphenyl)sulfamoyl]-N-(2-pyridin-3-ylethyl)benzamide
CID 31399135
2-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 46769247
(5R)-5-(4-tert-butylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1334822

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindol-4-yl]benzenesulfonamide?
The IUPAC name of 3-tert-butyl-N-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindol-4-yl]benzenesulfonamide (CID 134501954) is 3-tert-butyl-N-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindol-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-tert-butyl-N-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindol-4-yl]benzenesulfonamide?
The canonical SMILES for 3-tert-butyl-N-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindol-4-yl]benzenesulfonamide is CC(C)(C)c1cccc(S(=O)(=O)Nc2cccc3c2C(=O)N(Cc2cccnc2)C3O)c1.
What is the InChIKey of 3-tert-butyl-N-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindol-4-yl]benzenesulfonamide?
The InChIKey is NSTHMJRTLCCPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-24(2,3)17-8-4-9-18(13-17)32(30,31)26-20-11-5-10-19-21(20)23(29)27(22(19)28)15-16-7-6-12-25-14-16/h4-14,22,26,28H,15H2,1-3H3.
What are the key properties of 3-tert-butyl-N-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindol-4-yl]benzenesulfonamide?
3-tert-butyl-N-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindol-4-yl]benzenesulfonamide has a molecular weight of 451.55 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindol-4-yl]benzenesulfonamide is sourced from PubChem (CID 134501954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).