2-[[3-[[3-(3,4-dimethylphenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid

C28H31NO5S — CID 67354152

IUPAC2-[[3-[[3-(3,4-dimethylphenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid
SMILESCc1ccc(-c2cccc(CC3Cc4cc(S(=O)(=O)NCC(=O)O)ccc4OC3(C)C)c2)cc1C
InChIInChI=1S/C28H31NO5S/c1-18-8-9-22(12-19(18)2)21-7-5-6-20(13-21)14-24-15-23-16-25(35(32,33)29-17-27(30)31)10-11-26(23)34-28(24,3)4/h5-13,16,24,29H,14-15,17H2,1-4H3,(H,30,31)
InChIKeyFWLZRMZMCZVSOI-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.91
Rot. Bonds7

About 2-[[3-[[3-(3,4-dimethylphenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid

2-[[3-[[3-(3,4-dimethylphenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid (PubChem CID 67354152) has the molecular formula C28H31NO5S and a molecular weight of 493.63 g/mol. Its IUPAC name is 2-[[3-[[3-(3,4-dimethylphenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[3-(3,4-dimethylphenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid
PubChem CID67354152
Molecular FormulaC28H31NO5S
Molecular Weight493.63 g/mol
Exact Mass493.19
IUPAC Name2-[[3-[[3-(3,4-dimethylphenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid
SMILESCc1ccc(-c2cccc(CC3Cc4cc(S(=O)(=O)NCC(=O)O)ccc4OC3(C)C)c2)cc1C
InChIInChI=1S/C28H31NO5S/c1-18-8-9-22(12-19(18)2)21-7-5-6-20(13-21)14-24-15-23-16-25(35(32,33)29-17-27(30)31)10-11-26(23)34-28(24,3)4/h5-13,16,24,29H,14-15,17H2,1-4H3,(H,30,31)
InChIKeyFWLZRMZMCZVSOI-UHFFFAOYSA-N
XLogP4.91
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[3-(3,4-dimethylphenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[3-[[3-(3,4-dimethylphenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid (CID 67354152) is 2-[[3-[[3-(3,4-dimethylphenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[3-(3,4-dimethylphenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[3-[[3-(3,4-dimethylphenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid is Cc1ccc(-c2cccc(CC3Cc4cc(S(=O)(=O)NCC(=O)O)ccc4OC3(C)C)c2)cc1C.
What is the InChIKey of 2-[[3-[[3-(3,4-dimethylphenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid?
The InChIKey is FWLZRMZMCZVSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5S/c1-18-8-9-22(12-19(18)2)21-7-5-6-20(13-21)14-24-15-23-16-25(35(32,33)29-17-27(30)31)10-11-26(23)34-28(24,3)4/h5-13,16,24,29H,14-15,17H2,1-4H3,(H,30,31).
What are the key properties of 2-[[3-[[3-(3,4-dimethylphenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid?
2-[[3-[[3-(3,4-dimethylphenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid has a molecular weight of 493.63 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[3-(3,4-dimethylphenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid is sourced from PubChem (CID 67354152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).