2-[benzyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid

C17H17NO4S — CID 2392892

IUPAC2-[benzyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)S(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H17NO4S/c19-17(20)14-18(13-16-9-5-2-6-10-16)23(21,22)12-11-15-7-3-1-4-8-15/h1-12H,13-14H2,(H,19,20)/b12-11+
InChIKeyFIQYXRYUHRNKNG-VAWYXSNFSA-N
MW331.39 g/mol
LogP2.57
Rot. Bonds7

About 2-[benzyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid

2-[benzyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid (PubChem CID 2392892) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-[benzyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid
PubChem CID2392892
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name2-[benzyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)S(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H17NO4S/c19-17(20)14-18(13-16-9-5-2-6-10-16)23(21,22)12-11-15-7-3-1-4-8-15/h1-12H,13-14H2,(H,19,20)/b12-11+
InChIKeyFIQYXRYUHRNKNG-VAWYXSNFSA-N
XLogP2.57
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[benzyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid (CID 2392892) is 2-[benzyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[benzyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[benzyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid is O=C(O)CN(Cc1ccccc1)S(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of 2-[benzyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid?
The InChIKey is FIQYXRYUHRNKNG-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H17NO4S/c19-17(20)14-18(13-16-9-5-2-6-10-16)23(21,22)12-11-15-7-3-1-4-8-15/h1-12H,13-14H2,(H,19,20)/b12-11+.
What are the key properties of 2-[benzyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid?
2-[benzyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid has a molecular weight of 331.39 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 2392892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).