2-[5-(cyclopropylsulfonylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H41NO5S — CID 90380279

About 2-[5-(cyclopropylsulfonylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-(cyclopropylsulfonylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90380279) has the molecular formula C33H41NO5S and a molecular weight of 563.76 g/mol. Its IUPAC name is 2-[5-(cyclopropylsulfonylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-(cyclopropylsulfonylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 90380279
• Molecular Formula: C33H41NO5S
• Molecular Weight: 563.76 g/mol
• Exact Mass: 563.27
• IUPAC Name: 2-[5-(cyclopropylsulfonylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c(C(OC(C)(C)C)C(=O)O)c(C)c2NS(=O)(=O)C2CC2)cc1C
• InChI: InChI=1S/C33H41NO5S/c1-18-10-12-24(16-20(18)3)27-22(5)28(25-13-11-19(2)21(4)17-25)30(34-40(37,38)26-14-15-26)23(6)29(27)31(32(35)36)39-33(7,8)9/h10-13,16-17,26,31,34H,14-15H2,1-9H3,(H,35,36)
• InChIKey: QSWPBJQGOXJGBE-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.76
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropylsulfonylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[5-(cyclopropylsulfonylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90380279) is 2-[5-(cyclopropylsulfonylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[5-(cyclopropylsulfonylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[5-(cyclopropylsulfonylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c(C(OC(C)(C)C)C(=O)O)c(C)c2NS(=O)(=O)C2CC2)cc1C.

What is the InChIKey of 2-[5-(cyclopropylsulfonylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is QSWPBJQGOXJGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO5S/c1-18-10-12-24(16-20(18)3)27-22(5)28(25-13-11-19(2)21(4)17-25)30(34-40(37,38)26-14-15-26)23(6)29(27)31(32(35)36)39-33(7,8)9/h10-13,16-17,26,31,34H,14-15H2,1-9H3,(H,35,36).

What are the key properties of 2-[5-(cyclopropylsulfonylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[5-(cyclopropylsulfonylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 563.76 g/mol, XLogP of 7.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(cyclopropylsulfonylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90380279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).