2-[5-[(3-chlorophenyl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,4,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H36ClNO6S — CID 90380298

About 2-[5-[(3-chlorophenyl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,4,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-[(3-chlorophenyl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,4,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90380298) has the molecular formula C31H36ClNO6S and a molecular weight of 586.15 g/mol. Its IUPAC name is 2-[5-[(3-chlorophenyl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,4,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[(3-chlorophenyl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,4,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 90380298
• Molecular Formula: C31H36ClNO6S
• Molecular Weight: 586.15 g/mol
• Exact Mass: 585.20
• IUPAC Name: 2-[5-[(3-chlorophenyl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,4,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1c(C)c(-c2ccc3c(c2)CCCO3)c(C(OC(C)(C)C)C(=O)O)c(C)c1NS(=O)(=O)Cc1cccc(Cl)c1
• InChI: InChI=1S/C31H36ClNO6S/c1-18-19(2)28(33-40(36,37)17-21-9-7-11-24(32)15-21)20(3)27(29(30(34)35)39-31(4,5)6)26(18)23-12-13-25-22(16-23)10-8-14-38-25/h7,9,11-13,15-16,29,33H,8,10,14,17H2,1-6H3,(H,34,35)
• InChIKey: BZIWVFOBGAUAPB-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.15
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-chlorophenyl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,4,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[5-[(3-chlorophenyl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,4,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90380298) is 2-[5-[(3-chlorophenyl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,4,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[5-[(3-chlorophenyl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,4,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[5-[(3-chlorophenyl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,4,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(C)c(-c2ccc3c(c2)CCCO3)c(C(OC(C)(C)C)C(=O)O)c(C)c1NS(=O)(=O)Cc1cccc(Cl)c1.

What is the InChIKey of 2-[5-[(3-chlorophenyl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,4,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is BZIWVFOBGAUAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClNO6S/c1-18-19(2)28(33-40(36,37)17-21-9-7-11-24(32)15-21)20(3)27(29(30(34)35)39-31(4,5)6)26(18)23-12-13-25-22(16-23)10-8-14-38-25/h7,9,11-13,15-16,29,33H,8,10,14,17H2,1-6H3,(H,34,35).

What are the key properties of 2-[5-[(3-chlorophenyl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,4,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[5-[(3-chlorophenyl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,4,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 586.15 g/mol, XLogP of 7.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3-chlorophenyl)methylsulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,4,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90380298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).