2-[[4-(difluoromethoxy)phenyl]sulfonyl-[(4-phenylphenyl)methyl]amino]acetic acid

C22H19F2NO5S — CID 127039882

IUPAC2-[[4-(difluoromethoxy)phenyl]sulfonyl-[(4-phenylphenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(-c2ccccc2)cc1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H19F2NO5S/c23-22(24)30-19-10-12-20(13-11-19)31(28,29)25(15-21(26)27)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-13,22H,14-15H2,(H,26,27)
InChIKeyANESXAMQJXVKBC-UHFFFAOYSA-N
MW447.46 g/mol
LogP4.23
Rot. Bonds9

About 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[(4-phenylphenyl)methyl]amino]acetic acid

2-[[4-(difluoromethoxy)phenyl]sulfonyl-[(4-phenylphenyl)methyl]amino]acetic acid (PubChem CID 127039882) has the molecular formula C22H19F2NO5S and a molecular weight of 447.46 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[(4-phenylphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)phenyl]sulfonyl-[(4-phenylphenyl)methyl]amino]acetic acid
PubChem CID127039882
Molecular FormulaC22H19F2NO5S
Molecular Weight447.46 g/mol
Exact Mass447.10
IUPAC Name2-[[4-(difluoromethoxy)phenyl]sulfonyl-[(4-phenylphenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(-c2ccccc2)cc1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H19F2NO5S/c23-22(24)30-19-10-12-20(13-11-19)31(28,29)25(15-21(26)27)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-13,22H,14-15H2,(H,26,27)
InChIKeyANESXAMQJXVKBC-UHFFFAOYSA-N
XLogP4.23
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[(4-phenylphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[(4-phenylphenyl)methyl]amino]acetic acid (CID 127039882) is 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[(4-phenylphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[(4-phenylphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[(4-phenylphenyl)methyl]amino]acetic acid is O=C(O)CN(Cc1ccc(-c2ccccc2)cc1)S(=O)(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[(4-phenylphenyl)methyl]amino]acetic acid?
The InChIKey is ANESXAMQJXVKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO5S/c23-22(24)30-19-10-12-20(13-11-19)31(28,29)25(15-21(26)27)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-13,22H,14-15H2,(H,26,27).
What are the key properties of 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[(4-phenylphenyl)methyl]amino]acetic acid?
2-[[4-(difluoromethoxy)phenyl]sulfonyl-[(4-phenylphenyl)methyl]amino]acetic acid has a molecular weight of 447.46 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)phenyl]sulfonyl-[(4-phenylphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 127039882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).