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

C31H39NO5S — CID 86575487

IUPAC2-[2,4-bis(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c(C(OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)cc1C
InChIInChI=1S/C31H39NO5S/c1-17-11-13-23(15-19(17)3)25-21(5)26(24-14-12-18(2)20(4)16-24)28(32-38(10,35)36)22(6)27(25)29(30(33)34)37-31(7,8)9/h11-16,29,32H,1-10H3,(H,33,34)
InChIKeyJVUBWYPTOLGHJT-UHFFFAOYSA-N
MW537.72 g/mol
LogP7.18
Rot. Bonds7

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

2-[2,4-bis(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86575487) has the molecular formula C31H39NO5S and a molecular weight of 537.72 g/mol. Its IUPAC name is 2-[2,4-bis(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2,4-bis(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86575487
Molecular FormulaC31H39NO5S
Molecular Weight537.72 g/mol
Exact Mass537.25
IUPAC Name2-[2,4-bis(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c(C(OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)cc1C
InChIInChI=1S/C31H39NO5S/c1-17-11-13-23(15-19(17)3)25-21(5)26(24-14-12-18(2)20(4)16-24)28(32-38(10,35)36)22(6)27(25)29(30(33)34)37-31(7,8)9/h11-16,29,32H,1-10H3,(H,33,34)
InChIKeyJVUBWYPTOLGHJT-UHFFFAOYSA-N
XLogP7.18
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.72
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[2,4-bis(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86575487) is 2-[2,4-bis(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[2,4-bis(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2,4-bis(3,4-dimethylphenyl)-5-(methanesulfonamido)-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(C)(=O)=O)cc1C.
What is the InChIKey of 2-[2,4-bis(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is JVUBWYPTOLGHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO5S/c1-17-11-13-23(15-19(17)3)25-21(5)26(24-14-12-18(2)20(4)16-24)28(32-38(10,35)36)22(6)27(25)29(30(33)34)37-31(7,8)9/h11-16,29,32H,1-10H3,(H,33,34).
What are the key properties of 2-[2,4-bis(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2,4-bis(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 537.72 g/mol, XLogP of 7.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86575487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).