2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylbenzoic acid

C17H17NO3S — CID 723799

IUPAC2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)NCCc1ccccc1
InChIInChI=1S/C17H17NO3S/c19-16(18-11-10-13-6-2-1-3-7-13)12-22-15-9-5-4-8-14(15)17(20)21/h1-9H,10-12H2,(H,18,19)(H,20,21)
InChIKeyDGZXMEKIPUTQGH-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.84
Rot. Bonds7

About 2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylbenzoic acid

2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylbenzoic acid (PubChem CID 723799) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylbenzoic acid
PubChem CID723799
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)NCCc1ccccc1
InChIInChI=1S/C17H17NO3S/c19-16(18-11-10-13-6-2-1-3-7-13)12-22-15-9-5-4-8-14(15)17(20)21/h1-9H,10-12H2,(H,18,19)(H,20,21)
InChIKeyDGZXMEKIPUTQGH-UHFFFAOYSA-N
XLogP2.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylbenzoic acid (CID 723799) is 2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylbenzoic acid is O=C(CSc1ccccc1C(=O)O)NCCc1ccccc1.
What is the InChIKey of 2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylbenzoic acid?
The InChIKey is DGZXMEKIPUTQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c19-16(18-11-10-13-6-2-1-3-7-13)12-22-15-9-5-4-8-14(15)17(20)21/h1-9H,10-12H2,(H,18,19)(H,20,21).
What are the key properties of 2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylbenzoic acid?
2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylbenzoic acid has a molecular weight of 315.39 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylbenzoic acid is sourced from PubChem (CID 723799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).