2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid

C25H21Cl2F2NO5S — CID 58408422

IUPAC2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CN(C1(c2cccc(-c3cc(Cl)cc(Cl)c3)c2)CCC1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C25H21Cl2F2NO5S/c26-19-12-17(13-20(27)14-19)16-3-1-4-18(11-16)25(9-2-10-25)30(15-23(31)32)36(33,34)22-7-5-21(6-8-22)35-24(28)29/h1,3-8,11-14,24H,2,9-10,15H2,(H,31,32)
InChIKeyOWTNWQIYMJJSLO-UHFFFAOYSA-N
MW556.41 g/mol
LogP6.42
Rot. Bonds9

About 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid

2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid (PubChem CID 58408422) has the molecular formula C25H21Cl2F2NO5S and a molecular weight of 556.41 g/mol. Its IUPAC name is 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid
PubChem CID58408422
Molecular FormulaC25H21Cl2F2NO5S
Molecular Weight556.41 g/mol
Exact Mass555.05
IUPAC Name2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CN(C1(c2cccc(-c3cc(Cl)cc(Cl)c3)c2)CCC1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C25H21Cl2F2NO5S/c26-19-12-17(13-20(27)14-19)16-3-1-4-18(11-16)25(9-2-10-25)30(15-23(31)32)36(33,34)22-7-5-21(6-8-22)35-24(28)29/h1,3-8,11-14,24H,2,9-10,15H2,(H,31,32)
InChIKeyOWTNWQIYMJJSLO-UHFFFAOYSA-N
XLogP6.42
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.41
LogP ≤ 56.42
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]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid (CID 58408422) is 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid is O=C(O)CN(C1(c2cccc(-c3cc(Cl)cc(Cl)c3)c2)CCC1)S(=O)(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid?
The InChIKey is OWTNWQIYMJJSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F2NO5S/c26-19-12-17(13-20(27)14-19)16-3-1-4-18(11-16)25(9-2-10-25)30(15-23(31)32)36(33,34)22-7-5-21(6-8-22)35-24(28)29/h1,3-8,11-14,24H,2,9-10,15H2,(H,31,32).
What are the key properties of 2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid?
2-[[1-[3-(3,5-dichlorophenyl)phenyl]cyclobutyl]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid has a molecular weight of 556.41 g/mol, XLogP of 6.42, 9 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]-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 58408422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).