2-methylsulfonyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid

C26H23N5O5S — CID 146559662

IUPAC2-methylsulfonyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
SMILESCC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4ccc(C(=O)O)c(S(C)(=O)=O)c4)cc3C2=O)n1
InChIInChI=1S/C26H23N5O5S/c1-15(2)31-14-27-29-24(31)21-5-4-6-23(28-21)30-13-18-8-7-16(11-20(18)25(30)32)17-9-10-19(26(33)34)22(12-17)37(3,35)36/h4-12,14-15H,13H2,1-3H3,(H,33,34)
InChIKeyDAMZMIQGVHTKPX-UHFFFAOYSA-N
MW517.57 g/mol
LogP3.85
Rot. Bonds6

About 2-methylsulfonyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid

2-methylsulfonyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid (PubChem CID 146559662) has the molecular formula C26H23N5O5S and a molecular weight of 517.57 g/mol. Its IUPAC name is 2-methylsulfonyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid.

Molecular Properties

Compound Name2-methylsulfonyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
PubChem CID146559662
Molecular FormulaC26H23N5O5S
Molecular Weight517.57 g/mol
Exact Mass517.14
IUPAC Name2-methylsulfonyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
SMILESCC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4ccc(C(=O)O)c(S(C)(=O)=O)c4)cc3C2=O)n1
InChIInChI=1S/C26H23N5O5S/c1-15(2)31-14-27-29-24(31)21-5-4-6-23(28-21)30-13-18-8-7-16(11-20(18)25(30)32)17-9-10-19(26(33)34)22(12-17)37(3,35)36/h4-12,14-15H,13H2,1-3H3,(H,33,34)
InChIKeyDAMZMIQGVHTKPX-UHFFFAOYSA-N
XLogP3.85
TPSA135.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid?
The IUPAC name of 2-methylsulfonyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid (CID 146559662) is 2-methylsulfonyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid.
What is the SMILES notation for 2-methylsulfonyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid?
The canonical SMILES for 2-methylsulfonyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid is CC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4ccc(C(=O)O)c(S(C)(=O)=O)c4)cc3C2=O)n1.
What is the InChIKey of 2-methylsulfonyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid?
The InChIKey is DAMZMIQGVHTKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O5S/c1-15(2)31-14-27-29-24(31)21-5-4-6-23(28-21)30-13-18-8-7-16(11-20(18)25(30)32)17-9-10-19(26(33)34)22(12-17)37(3,35)36/h4-12,14-15H,13H2,1-3H3,(H,33,34).
What are the key properties of 2-methylsulfonyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid?
2-methylsulfonyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid has a molecular weight of 517.57 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid is sourced from PubChem (CID 146559662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).