2-[benzenesulfonyl(2-phenylethyl)amino]acetic acid

C16H17NO4S — CID 740561

IUPAC2-[benzenesulfonyl(2-phenylethyl)amino]acetic acid
SMILESO=C(O)CN(CCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17NO4S/c18-16(19)13-17(12-11-14-7-3-1-4-8-14)22(20,21)15-9-5-2-6-10-15/h1-10H,11-13H2,(H,18,19)
InChIKeyNUIZYVHNJDAMKW-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.00
Rot. Bonds7

About 2-[benzenesulfonyl(2-phenylethyl)amino]acetic acid

2-[benzenesulfonyl(2-phenylethyl)amino]acetic acid (PubChem CID 740561) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-[benzenesulfonyl(2-phenylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[benzenesulfonyl(2-phenylethyl)amino]acetic acid
PubChem CID740561
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name2-[benzenesulfonyl(2-phenylethyl)amino]acetic acid
SMILESO=C(O)CN(CCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17NO4S/c18-16(19)13-17(12-11-14-7-3-1-4-8-14)22(20,21)15-9-5-2-6-10-15/h1-10H,11-13H2,(H,18,19)
InChIKeyNUIZYVHNJDAMKW-UHFFFAOYSA-N
XLogP2.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(2-phenylethyl)amino]acetic acid?
The IUPAC name of 2-[benzenesulfonyl(2-phenylethyl)amino]acetic acid (CID 740561) is 2-[benzenesulfonyl(2-phenylethyl)amino]acetic acid.
What is the SMILES notation for 2-[benzenesulfonyl(2-phenylethyl)amino]acetic acid?
The canonical SMILES for 2-[benzenesulfonyl(2-phenylethyl)amino]acetic acid is O=C(O)CN(CCc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[benzenesulfonyl(2-phenylethyl)amino]acetic acid?
The InChIKey is NUIZYVHNJDAMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c18-16(19)13-17(12-11-14-7-3-1-4-8-14)22(20,21)15-9-5-2-6-10-15/h1-10H,11-13H2,(H,18,19).
What are the key properties of 2-[benzenesulfonyl(2-phenylethyl)amino]acetic acid?
2-[benzenesulfonyl(2-phenylethyl)amino]acetic acid has a molecular weight of 319.38 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(2-phenylethyl)amino]acetic acid is sourced from PubChem (CID 740561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).