2-[N-(benzenesulfonyl)-2-phenylmethoxyanilino]acetic acid

C21H19NO5S — CID 68842546

IUPAC2-[N-(benzenesulfonyl)-2-phenylmethoxyanilino]acetic acid
SMILESO=C(O)CN(c1ccccc1OCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H19NO5S/c23-21(24)15-22(28(25,26)18-11-5-2-6-12-18)19-13-7-8-14-20(19)27-16-17-9-3-1-4-10-17/h1-14H,15-16H2,(H,23,24)
InChIKeyBBNNVKQAFLYNAJ-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.55
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-2-phenylmethoxyanilino]acetic acid

2-[N-(benzenesulfonyl)-2-phenylmethoxyanilino]acetic acid (PubChem CID 68842546) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-phenylmethoxyanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2-phenylmethoxyanilino]acetic acid
PubChem CID68842546
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name2-[N-(benzenesulfonyl)-2-phenylmethoxyanilino]acetic acid
SMILESO=C(O)CN(c1ccccc1OCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H19NO5S/c23-21(24)15-22(28(25,26)18-11-5-2-6-12-18)19-13-7-8-14-20(19)27-16-17-9-3-1-4-10-17/h1-14H,15-16H2,(H,23,24)
InChIKeyBBNNVKQAFLYNAJ-UHFFFAOYSA-N
XLogP3.55
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-phenylmethoxyanilino]acetic acid?
The IUPAC name of 2-[N-(benzenesulfonyl)-2-phenylmethoxyanilino]acetic acid (CID 68842546) is 2-[N-(benzenesulfonyl)-2-phenylmethoxyanilino]acetic acid.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-phenylmethoxyanilino]acetic acid?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2-phenylmethoxyanilino]acetic acid is O=C(O)CN(c1ccccc1OCc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2-phenylmethoxyanilino]acetic acid?
The InChIKey is BBNNVKQAFLYNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c23-21(24)15-22(28(25,26)18-11-5-2-6-12-18)19-13-7-8-14-20(19)27-16-17-9-3-1-4-10-17/h1-14H,15-16H2,(H,23,24).
What are the key properties of 2-[N-(benzenesulfonyl)-2-phenylmethoxyanilino]acetic acid?
2-[N-(benzenesulfonyl)-2-phenylmethoxyanilino]acetic acid has a molecular weight of 397.45 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2-phenylmethoxyanilino]acetic acid is sourced from PubChem (CID 68842546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).