2-[5-[4-[(3-chlorophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid

C25H23ClN2O5S — CID 67307183

IUPAC2-[5-[4-[(3-chlorophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4)cc3)cc2C1=O
InChIInChI=1S/C25H23ClN2O5S/c1-15(2)23(25(30)31)28-14-18-7-6-17(12-22(18)24(28)29)16-8-10-20(11-9-16)27-34(32,33)21-5-3-4-19(26)13-21/h3-13,15,23,27H,14H2,1-2H3,(H,30,31)
InChIKeyMLOUEYPFRJVBRJ-UHFFFAOYSA-N
MW498.99 g/mol
LogP4.87
Rot. Bonds7

About 2-[5-[4-[(3-chlorophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid

2-[5-[4-[(3-chlorophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (PubChem CID 67307183) has the molecular formula C25H23ClN2O5S and a molecular weight of 498.99 g/mol. Its IUPAC name is 2-[5-[4-[(3-chlorophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[5-[4-[(3-chlorophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
PubChem CID67307183
Molecular FormulaC25H23ClN2O5S
Molecular Weight498.99 g/mol
Exact Mass498.10
IUPAC Name2-[5-[4-[(3-chlorophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4)cc3)cc2C1=O
InChIInChI=1S/C25H23ClN2O5S/c1-15(2)23(25(30)31)28-14-18-7-6-17(12-22(18)24(28)29)16-8-10-20(11-9-16)27-34(32,33)21-5-3-4-19(26)13-21/h3-13,15,23,27H,14H2,1-2H3,(H,30,31)
InChIKeyMLOUEYPFRJVBRJ-UHFFFAOYSA-N
XLogP4.87
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[5-[4-[(3-chlorophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid with MolForge

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Related Compounds

3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67306329
(2S)-3-methyl-2-[3-oxo-5-[4-[(3-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 70975320
2-[5-[4-[(2-methoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67306285
(2S)-3-methyl-2-[3-oxo-5-[4-[(5-phenyl-1,3,4-thiadiazole-2-carbonyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67305919
methyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 123625862
methyl 2-[6-[4-[(4-cyanophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 123160653
3-methyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)butanoic acid
CID 18870954
2-[5-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylpentanoic acid
CID 89154517
3-chloro-N-(4-chlorophenyl)benzenesulfonamide
CID 889559
3-methyl-2-[5-(5-nitro-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoic acid
CID 67308126
methyl (2S)-2-[5-[4-[(3,4-difluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 131731475
methyl 3-methyl-2-[3-oxo-5-[4-[(2,4,6-trimethylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate
CID 67306477

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(3-chlorophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[5-[4-[(3-chlorophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (CID 67307183) is 2-[5-[4-[(3-chlorophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[5-[4-[(3-chlorophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[5-[4-[(3-chlorophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4)cc3)cc2C1=O.
What is the InChIKey of 2-[5-[4-[(3-chlorophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The InChIKey is MLOUEYPFRJVBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O5S/c1-15(2)23(25(30)31)28-14-18-7-6-17(12-22(18)24(28)29)16-8-10-20(11-9-16)27-34(32,33)21-5-3-4-19(26)13-21/h3-13,15,23,27H,14H2,1-2H3,(H,30,31).
What are the key properties of 2-[5-[4-[(3-chlorophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
2-[5-[4-[(3-chlorophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid has a molecular weight of 498.99 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[(3-chlorophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is sourced from PubChem (CID 67307183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).