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

C25H23Cl2NO5S — CID 53372007

IUPAC2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-(3-methoxyphenyl)sulfonylamino]acetic acid
SMILESCOc1cccc(S(=O)(=O)N(CC(=O)O)C2(c3cccc(-c4cc(Cl)cc(Cl)c4)c3)CCC2)c1
InChIInChI=1S/C25H23Cl2NO5S/c1-33-22-7-3-8-23(15-22)34(31,32)28(16-24(29)30)25(9-4-10-25)19-6-2-5-17(11-19)18-12-20(26)14-21(27)13-18/h2-3,5-8,11-15H,4,9-10,16H2,1H3,(H,29,30)
InChIKeyRCPBEZOLAIOBOK-UHFFFAOYSA-N
MW520.43 g/mol
LogP5.82
Rot. Bonds8

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

2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-(3-methoxyphenyl)sulfonylamino]acetic acid (PubChem CID 53372007) 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]-(3-methoxyphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-(3-methoxyphenyl)sulfonylamino]acetic acid
PubChem CID53372007
Molecular FormulaC25H23Cl2NO5S
Molecular Weight520.43 g/mol
Exact Mass519.07
IUPAC Name2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-(3-methoxyphenyl)sulfonylamino]acetic acid
SMILESCOc1cccc(S(=O)(=O)N(CC(=O)O)C2(c3cccc(-c4cc(Cl)cc(Cl)c4)c3)CCC2)c1
InChIInChI=1S/C25H23Cl2NO5S/c1-33-22-7-3-8-23(15-22)34(31,32)28(16-24(29)30)25(9-4-10-25)19-6-2-5-17(11-19)18-12-20(26)14-21(27)13-18/h2-3,5-8,11-15H,4,9-10,16H2,1H3,(H,29,30)
InChIKeyRCPBEZOLAIOBOK-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]-(3-methoxyphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-(3-methoxyphenyl)sulfonylamino]acetic acid (CID 53372007) is 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-(3-methoxyphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-(3-methoxyphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-(3-methoxyphenyl)sulfonylamino]acetic acid is COc1cccc(S(=O)(=O)N(CC(=O)O)C2(c3cccc(-c4cc(Cl)cc(Cl)c4)c3)CCC2)c1.
What is the InChIKey of 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-(3-methoxyphenyl)sulfonylamino]acetic acid?
The InChIKey is RCPBEZOLAIOBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2NO5S/c1-33-22-7-3-8-23(15-22)34(31,32)28(16-24(29)30)25(9-4-10-25)19-6-2-5-17(11-19)18-12-20(26)14-21(27)13-18/h2-3,5-8,11-15H,4,9-10,16H2,1H3,(H,29,30).
What are the key properties of 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-(3-methoxyphenyl)sulfonylamino]acetic acid?
2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-(3-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]-(3-methoxyphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 53372007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).