2-[4-[3-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid

C23H21NO5S — CID 515156

IUPAC2-[4-[3-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(-c2cccc(CC(=O)NCc3ccccc3)c2)cc1
InChIInChI=1S/C23H21NO5S/c25-22(24-15-17-5-2-1-3-6-17)14-18-7-4-8-20(13-18)19-9-11-21(12-10-19)30(28,29)16-23(26)27/h1-13H,14-16H2,(H,24,25)(H,26,27)
InChIKeyHTTLRXCCCGCBPS-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.07
Rot. Bonds8

About 2-[4-[3-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid

2-[4-[3-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid (PubChem CID 515156) has the molecular formula C23H21NO5S and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[4-[3-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-[3-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid
PubChem CID515156
Molecular FormulaC23H21NO5S
Molecular Weight423.49 g/mol
Exact Mass423.11
IUPAC Name2-[4-[3-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(-c2cccc(CC(=O)NCc3ccccc3)c2)cc1
InChIInChI=1S/C23H21NO5S/c25-22(24-15-17-5-2-1-3-6-17)14-18-7-4-8-20(13-18)19-9-11-21(12-10-19)30(28,29)16-23(26)27/h1-13H,14-16H2,(H,24,25)(H,26,27)
InChIKeyHTTLRXCCCGCBPS-UHFFFAOYSA-N
XLogP3.07
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid?
The IUPAC name of 2-[4-[3-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid (CID 515156) is 2-[4-[3-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-[3-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[4-[3-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid is O=C(O)CS(=O)(=O)c1ccc(-c2cccc(CC(=O)NCc3ccccc3)c2)cc1.
What is the InChIKey of 2-[4-[3-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid?
The InChIKey is HTTLRXCCCGCBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5S/c25-22(24-15-17-5-2-1-3-6-17)14-18-7-4-8-20(13-18)19-9-11-21(12-10-19)30(28,29)16-23(26)27/h1-13H,14-16H2,(H,24,25)(H,26,27).
What are the key properties of 2-[4-[3-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid?
2-[4-[3-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid has a molecular weight of 423.49 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid is sourced from PubChem (CID 515156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).