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

C22H17Cl2F2NO5S — CID 127041501

IUPAC2-[[3-(3,5-dichlorophenyl)phenyl]methyl-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CN(Cc1cccc(-c2cc(Cl)cc(Cl)c2)c1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H17Cl2F2NO5S/c23-17-9-16(10-18(24)11-17)15-3-1-2-14(8-15)12-27(13-21(28)29)33(30,31)20-6-4-19(5-7-20)32-22(25)26/h1-11,22H,12-13H2,(H,28,29)
InChIKeyPGUXXYOJAPWVON-UHFFFAOYSA-N
MW516.35 g/mol
LogP5.54
Rot. Bonds9

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

2-[[3-(3,5-dichlorophenyl)phenyl]methyl-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid (PubChem CID 127041501) has the molecular formula C22H17Cl2F2NO5S and a molecular weight of 516.35 g/mol. Its IUPAC name is 2-[[3-(3,5-dichlorophenyl)phenyl]methyl-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(3,5-dichlorophenyl)phenyl]methyl-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid
PubChem CID127041501
Molecular FormulaC22H17Cl2F2NO5S
Molecular Weight516.35 g/mol
Exact Mass515.02
IUPAC Name2-[[3-(3,5-dichlorophenyl)phenyl]methyl-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CN(Cc1cccc(-c2cc(Cl)cc(Cl)c2)c1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H17Cl2F2NO5S/c23-17-9-16(10-18(24)11-17)15-3-1-2-14(8-15)12-27(13-21(28)29)33(30,31)20-6-4-19(5-7-20)32-22(25)26/h1-11,22H,12-13H2,(H,28,29)
InChIKeyPGUXXYOJAPWVON-UHFFFAOYSA-N
XLogP5.54
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.35
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2,3-dichlorophenyl)-N-[4-(difluoromethoxy)phenyl]sulfonylanilino]acetic acid
CID 127039880
2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 718840
2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetic acid
CID 4075266
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetic acid
CID 3926551
2-[(4-chlorophenyl)sulfonyl-[[3-(difluoromethoxy)phenyl]methyl]amino]-2-phenylacetamide
CID 21075497
2-[carboxymethyl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid
CID 65065686
N-(2-aminoethyl)-N-benzyl-3-chloro-4-(difluoromethoxy)benzenesulfonamide;hydrochloride
CID 120584247
N-(3,5-dichlorophenyl)-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126069194
2-[[2-[[carboxymethyl-(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]acetic acid
CID 155007527
5-(diethylsulfamoyl)-N-[[4-(difluoromethoxy)phenyl]methyl]-2-fluoro-N-methylbenzamide
CID 34976198
2-[[3-[[carboxymethyl(methylsulfonyl)amino]methyl]phenyl]methyl-methylsulfonylamino]acetic acid
CID 24761777
N-benzyl-2-[(4-chlorophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-N-methylacetamide
CID 1323789

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,5-dichlorophenyl)phenyl]methyl-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[3-(3,5-dichlorophenyl)phenyl]methyl-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid (CID 127041501) is 2-[[3-(3,5-dichlorophenyl)phenyl]methyl-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[3-(3,5-dichlorophenyl)phenyl]methyl-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[3-(3,5-dichlorophenyl)phenyl]methyl-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid is O=C(O)CN(Cc1cccc(-c2cc(Cl)cc(Cl)c2)c1)S(=O)(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[[3-(3,5-dichlorophenyl)phenyl]methyl-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid?
The InChIKey is PGUXXYOJAPWVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F2NO5S/c23-17-9-16(10-18(24)11-17)15-3-1-2-14(8-15)12-27(13-21(28)29)33(30,31)20-6-4-19(5-7-20)32-22(25)26/h1-11,22H,12-13H2,(H,28,29).
What are the key properties of 2-[[3-(3,5-dichlorophenyl)phenyl]methyl-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid?
2-[[3-(3,5-dichlorophenyl)phenyl]methyl-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid has a molecular weight of 516.35 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,5-dichlorophenyl)phenyl]methyl-[4-(difluoromethoxy)phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 127041501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).