2-[(3,5-dichlorophenyl)sulfonyl-[1-(2,6-dimethylpyrimidin-4-yl)indol-5-yl]amino]acetic acid

C22H18Cl2N4O4S — CID 59276754

About 2-[(3,5-dichlorophenyl)sulfonyl-[1-(2,6-dimethylpyrimidin-4-yl)indol-5-yl]amino]acetic acid

2-[(3,5-dichlorophenyl)sulfonyl-[1-(2,6-dimethylpyrimidin-4-yl)indol-5-yl]amino]acetic acid (PubChem CID 59276754) has the molecular formula C22H18Cl2N4O4S and a molecular weight of 505.38 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[1-(2,6-dimethylpyrimidin-4-yl)indol-5-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(3,5-dichlorophenyl)sulfonyl-[1-(2,6-dimethylpyrimidin-4-yl)indol-5-yl]amino]acetic acid
• PubChem CID: 59276754
• Molecular Formula: C22H18Cl2N4O4S
• Molecular Weight: 505.38 g/mol
• Exact Mass: 504.04
• IUPAC Name: 2-[(3,5-dichlorophenyl)sulfonyl-[1-(2,6-dimethylpyrimidin-4-yl)indol-5-yl]amino]acetic acid
• SMILES: Cc1cc(-n2ccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nc(C)n1
• InChI: InChI=1S/C22H18Cl2N4O4S/c1-13-7-21(26-14(2)25-13)27-6-5-15-8-18(3-4-20(15)27)28(12-22(29)30)33(31,32)19-10-16(23)9-17(24)11-19/h3-11H,12H2,1-2H3,(H,29,30)
• InChIKey: MOTNLRYMYBFMTR-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 105.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.38
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(2,6-dimethylpyrimidin-4-yl)indol-5-yl]amino]acetic acid?

The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(2,6-dimethylpyrimidin-4-yl)indol-5-yl]amino]acetic acid (CID 59276754) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-(2,6-dimethylpyrimidin-4-yl)indol-5-yl]amino]acetic acid.

What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[1-(2,6-dimethylpyrimidin-4-yl)indol-5-yl]amino]acetic acid?

The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[1-(2,6-dimethylpyrimidin-4-yl)indol-5-yl]amino]acetic acid is Cc1cc(-n2ccc3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nc(C)n1.

What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(2,6-dimethylpyrimidin-4-yl)indol-5-yl]amino]acetic acid?

The InChIKey is MOTNLRYMYBFMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O4S/c1-13-7-21(26-14(2)25-13)27-6-5-15-8-18(3-4-20(15)27)28(12-22(29)30)33(31,32)19-10-16(23)9-17(24)11-19/h3-11H,12H2,1-2H3,(H,29,30).

What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(2,6-dimethylpyrimidin-4-yl)indol-5-yl]amino]acetic acid?

2-[(3,5-dichlorophenyl)sulfonyl-[1-(2,6-dimethylpyrimidin-4-yl)indol-5-yl]amino]acetic acid has a molecular weight of 505.38 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dichlorophenyl)sulfonyl-[1-(2,6-dimethylpyrimidin-4-yl)indol-5-yl]amino]acetic acid is sourced from PubChem (CID 59276754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).