2-[[1-[4-(5-chloro-2-methoxyphenyl)phenyl]cyclobutyl]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid

C26H24ClF2NO6S — CID 53371758

IUPAC2-[[1-[4-(5-chloro-2-methoxyphenyl)phenyl]cyclobutyl]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid
SMILESCOc1ccc(Cl)cc1-c1ccc(C2(N(CC(=O)O)S(=O)(=O)c3ccc(OC(F)F)cc3)CCC2)cc1
InChIInChI=1S/C26H24ClF2NO6S/c1-35-23-12-7-19(27)15-22(23)17-3-5-18(6-4-17)26(13-2-14-26)30(16-24(31)32)37(33,34)21-10-8-20(9-11-21)36-25(28)29/h3-12,15,25H,2,13-14,16H2,1H3,(H,31,32)
InChIKeyMWHSVVUEYFHTTD-UHFFFAOYSA-N
MW552.00 g/mol
LogP5.77
Rot. Bonds10

About 2-[[1-[4-(5-chloro-2-methoxyphenyl)phenyl]cyclobutyl]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid

2-[[1-[4-(5-chloro-2-methoxyphenyl)phenyl]cyclobutyl]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid (PubChem CID 53371758) has the molecular formula C26H24ClF2NO6S and a molecular weight of 552.00 g/mol. Its IUPAC name is 2-[[1-[4-(5-chloro-2-methoxyphenyl)phenyl]cyclobutyl]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[4-(5-chloro-2-methoxyphenyl)phenyl]cyclobutyl]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid
PubChem CID53371758
Molecular FormulaC26H24ClF2NO6S
Molecular Weight552.00 g/mol
Exact Mass551.10
IUPAC Name2-[[1-[4-(5-chloro-2-methoxyphenyl)phenyl]cyclobutyl]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid
SMILESCOc1ccc(Cl)cc1-c1ccc(C2(N(CC(=O)O)S(=O)(=O)c3ccc(OC(F)F)cc3)CCC2)cc1
InChIInChI=1S/C26H24ClF2NO6S/c1-35-23-12-7-19(27)15-22(23)17-3-5-18(6-4-17)26(13-2-14-26)30(16-24(31)32)37(33,34)21-10-8-20(9-11-21)36-25(28)29/h3-12,15,25H,2,13-14,16H2,1H3,(H,31,32)
InChIKeyMWHSVVUEYFHTTD-UHFFFAOYSA-N
XLogP5.77
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.00
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(5-chloro-2-methoxyphenyl)phenyl]cyclobutyl]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[1-[4-(5-chloro-2-methoxyphenyl)phenyl]cyclobutyl]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid (CID 53371758) is 2-[[1-[4-(5-chloro-2-methoxyphenyl)phenyl]cyclobutyl]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[1-[4-(5-chloro-2-methoxyphenyl)phenyl]cyclobutyl]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[1-[4-(5-chloro-2-methoxyphenyl)phenyl]cyclobutyl]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid is COc1ccc(Cl)cc1-c1ccc(C2(N(CC(=O)O)S(=O)(=O)c3ccc(OC(F)F)cc3)CCC2)cc1.
What is the InChIKey of 2-[[1-[4-(5-chloro-2-methoxyphenyl)phenyl]cyclobutyl]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid?
The InChIKey is MWHSVVUEYFHTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2NO6S/c1-35-23-12-7-19(27)15-22(23)17-3-5-18(6-4-17)26(13-2-14-26)30(16-24(31)32)37(33,34)21-10-8-20(9-11-21)36-25(28)29/h3-12,15,25H,2,13-14,16H2,1H3,(H,31,32).
What are the key properties of 2-[[1-[4-(5-chloro-2-methoxyphenyl)phenyl]cyclobutyl]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid?
2-[[1-[4-(5-chloro-2-methoxyphenyl)phenyl]cyclobutyl]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid has a molecular weight of 552.00 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(5-chloro-2-methoxyphenyl)phenyl]cyclobutyl]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 53371758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).