2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-(2-methoxyphenyl)sulfonylamino]acetic acid

C25H23Cl2NO5S — CID 53371888

IUPAC2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-(2-methoxyphenyl)sulfonylamino]acetic acid
SMILESCOc1ccccc1S(=O)(=O)N(CC(=O)O)C1(c2cccc(-c3cc(Cl)cc(Cl)c3)c2)CCC1
InChIInChI=1S/C25H23Cl2NO5S/c1-33-22-8-2-3-9-23(22)34(31,32)28(16-24(29)30)25(10-5-11-25)19-7-4-6-17(12-19)18-13-20(26)15-21(27)14-18/h2-4,6-9,12-15H,5,10-11,16H2,1H3,(H,29,30)
InChIKeyUJYRIQWQCNGNNB-UHFFFAOYSA-N
MW520.43 g/mol
LogP5.82
Rot. Bonds8

About 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-(2-methoxyphenyl)sulfonylamino]acetic acid

2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-(2-methoxyphenyl)sulfonylamino]acetic acid (PubChem CID 53371888) has the molecular formula C25H23Cl2NO5S and a molecular weight of 520.43 g/mol. Its IUPAC name is 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-(2-methoxyphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-(2-methoxyphenyl)sulfonylamino]acetic acid
PubChem CID53371888
Molecular FormulaC25H23Cl2NO5S
Molecular Weight520.43 g/mol
Exact Mass519.07
IUPAC Name2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-(2-methoxyphenyl)sulfonylamino]acetic acid
SMILESCOc1ccccc1S(=O)(=O)N(CC(=O)O)C1(c2cccc(-c3cc(Cl)cc(Cl)c3)c2)CCC1
InChIInChI=1S/C25H23Cl2NO5S/c1-33-22-8-2-3-9-23(22)34(31,32)28(16-24(29)30)25(10-5-11-25)19-7-4-6-17(12-19)18-13-20(26)15-21(27)14-18/h2-4,6-9,12-15H,5,10-11,16H2,1H3,(H,29,30)
InChIKeyUJYRIQWQCNGNNB-UHFFFAOYSA-N
XLogP5.82
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.43
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-(2-methoxyphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-(2-methoxyphenyl)sulfonylamino]acetic acid (CID 53371888) is 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-(2-methoxyphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-(2-methoxyphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-(2-methoxyphenyl)sulfonylamino]acetic acid is COc1ccccc1S(=O)(=O)N(CC(=O)O)C1(c2cccc(-c3cc(Cl)cc(Cl)c3)c2)CCC1.
What is the InChIKey of 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-(2-methoxyphenyl)sulfonylamino]acetic acid?
The InChIKey is UJYRIQWQCNGNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2NO5S/c1-33-22-8-2-3-9-23(22)34(31,32)28(16-24(29)30)25(10-5-11-25)19-7-4-6-17(12-19)18-13-20(26)15-21(27)14-18/h2-4,6-9,12-15H,5,10-11,16H2,1H3,(H,29,30).
What are the key properties of 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-(2-methoxyphenyl)sulfonylamino]acetic acid?
2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-(2-methoxyphenyl)sulfonylamino]acetic acid has a molecular weight of 520.43 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-(2-methoxyphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 53371888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).