2-[[(5R)-5-[[3,5-bis(methylsulfonyl)phenyl]sulfonylamino]-3-bromo-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C20H22BrNO9S3 — CID 59192519

About 2-[[(5R)-5-[[3,5-bis(methylsulfonyl)phenyl]sulfonylamino]-3-bromo-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[(5R)-5-[[3,5-bis(methylsulfonyl)phenyl]sulfonylamino]-3-bromo-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 59192519) has the molecular formula C20H22BrNO9S3 and a molecular weight of 596.50 g/mol. Its IUPAC name is 2-[[(5R)-5-[[3,5-bis(methylsulfonyl)phenyl]sulfonylamino]-3-bromo-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[(5R)-5-[[3,5-bis(methylsulfonyl)phenyl]sulfonylamino]-3-bromo-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• PubChem CID: 59192519
• Molecular Formula: C20H22BrNO9S3
• Molecular Weight: 596.50 g/mol
• Exact Mass: 594.96
• IUPAC Name: 2-[[(5R)-5-[[3,5-bis(methylsulfonyl)phenyl]sulfonylamino]-3-bromo-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• SMILES: CS(=O)(=O)c1cc(S(C)(=O)=O)cc(S(=O)(=O)N[C@@H]2CCCc3c(OCC(=O)O)cc(Br)cc32)c1
• InChI: InChI=1S/C20H22BrNO9S3/c1-32(25,26)13-8-14(33(2,27)28)10-15(9-13)34(29,30)22-18-5-3-4-16-17(18)6-12(21)7-19(16)31-11-20(23)24/h6-10,18,22H,3-5,11H2,1-2H3,(H,23,24)/t18-/m1/s1
• InChIKey: HPRWZKYDZXCGDZ-GOSISDBHSA-N
• XLogP: 2.08
• TPSA: 160.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.50
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(5R)-5-[[3,5-bis(methylsulfonyl)phenyl]sulfonylamino]-3-bromo-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The IUPAC name of 2-[[(5R)-5-[[3,5-bis(methylsulfonyl)phenyl]sulfonylamino]-3-bromo-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 59192519) is 2-[[(5R)-5-[[3,5-bis(methylsulfonyl)phenyl]sulfonylamino]-3-bromo-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[(5R)-5-[[3,5-bis(methylsulfonyl)phenyl]sulfonylamino]-3-bromo-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The canonical SMILES for 2-[[(5R)-5-[[3,5-bis(methylsulfonyl)phenyl]sulfonylamino]-3-bromo-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is CS(=O)(=O)c1cc(S(C)(=O)=O)cc(S(=O)(=O)N[C@@H]2CCCc3c(OCC(=O)O)cc(Br)cc32)c1.

What is the InChIKey of 2-[[(5R)-5-[[3,5-bis(methylsulfonyl)phenyl]sulfonylamino]-3-bromo-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The InChIKey is HPRWZKYDZXCGDZ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22BrNO9S3/c1-32(25,26)13-8-14(33(2,27)28)10-15(9-13)34(29,30)22-18-5-3-4-16-17(18)6-12(21)7-19(16)31-11-20(23)24/h6-10,18,22H,3-5,11H2,1-2H3,(H,23,24)/t18-/m1/s1.

What are the key properties of 2-[[(5R)-5-[[3,5-bis(methylsulfonyl)phenyl]sulfonylamino]-3-bromo-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

2-[[(5R)-5-[[3,5-bis(methylsulfonyl)phenyl]sulfonylamino]-3-bromo-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 596.50 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5R)-5-[[3,5-bis(methylsulfonyl)phenyl]sulfonylamino]-3-bromo-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 59192519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).