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

C29H35NO5S — CID 90380419

IUPAC2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-phenylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccccc3)c(C(OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)cc1C
InChIInChI=1S/C29H35NO5S/c1-17-14-15-22(16-18(17)2)24-19(3)23(21-12-10-9-11-13-21)25(20(4)26(24)30-36(8,33)34)27(28(31)32)35-29(5,6)7/h9-16,27,30H,1-8H3,(H,31,32)
InChIKeyXXFAOGBNXNYUNG-UHFFFAOYSA-N
MW509.67 g/mol
LogP6.57
Rot. Bonds7

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

2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-phenylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90380419) has the molecular formula C29H35NO5S and a molecular weight of 509.67 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-phenylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-phenylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90380419
Molecular FormulaC29H35NO5S
Molecular Weight509.67 g/mol
Exact Mass509.22
IUPAC Name2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-phenylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccccc3)c(C(OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)cc1C
InChIInChI=1S/C29H35NO5S/c1-17-14-15-22(16-18(17)2)24-19(3)23(21-12-10-9-11-13-21)25(20(4)26(24)30-36(8,33)34)27(28(31)32)35-29(5,6)7/h9-16,27,30H,1-8H3,(H,31,32)
InChIKeyXXFAOGBNXNYUNG-UHFFFAOYSA-N
XLogP6.57
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.67
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-phenylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-phenylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90380419) is 2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-phenylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-phenylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-phenylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c(-c3ccccc3)c(C(OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)cc1C.
What is the InChIKey of 2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-phenylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is XXFAOGBNXNYUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO5S/c1-17-14-15-22(16-18(17)2)24-19(3)23(21-12-10-9-11-13-21)25(20(4)26(24)30-36(8,33)34)27(28(31)32)35-29(5,6)7/h9-16,27,30H,1-8H3,(H,31,32).
What are the key properties of 2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-phenylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-phenylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 509.67 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-phenylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90380419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).