2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H40N2O6S — CID 90380383

IUPAC2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccc4c(c3)N(C)CCO4)c(C(OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)cc1C
InChIInChI=1S/C32H40N2O6S/c1-18-10-11-22(16-19(18)2)27-20(3)26(23-12-13-25-24(17-23)34(8)14-15-39-25)28(21(4)29(27)33-41(9,37)38)30(31(35)36)40-32(5,6)7/h10-13,16-17,30,33H,14-15H2,1-9H3,(H,35,36)
InChIKeyIILMRZCLLSFFRX-UHFFFAOYSA-N
MW580.75 g/mol
LogP6.40
Rot. Bonds7

About 2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90380383) has the molecular formula C32H40N2O6S and a molecular weight of 580.75 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90380383
Molecular FormulaC32H40N2O6S
Molecular Weight580.75 g/mol
Exact Mass580.26
IUPAC Name2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccc4c(c3)N(C)CCO4)c(C(OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)cc1C
InChIInChI=1S/C32H40N2O6S/c1-18-10-11-22(16-19(18)2)27-20(3)26(23-12-13-25-24(17-23)34(8)14-15-39-25)28(21(4)29(27)33-41(9,37)38)30(31(35)36)40-32(5,6)7/h10-13,16-17,30,33H,14-15H2,1-9H3,(H,35,36)
InChIKeyIILMRZCLLSFFRX-UHFFFAOYSA-N
XLogP6.40
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.75
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90380383) is 2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)phenyl]-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-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c(-c3ccc4c(c3)N(C)CCO4)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-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is IILMRZCLLSFFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O6S/c1-18-10-11-22(16-19(18)2)27-20(3)26(23-12-13-25-24(17-23)34(8)14-15-39-25)28(21(4)29(27)33-41(9,37)38)30(31(35)36)40-32(5,6)7/h10-13,16-17,30,33H,14-15H2,1-9H3,(H,35,36).
What are the key properties of 2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 580.75 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90380383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).