2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid

C17H19NO4S — CID 740569

IUPAC2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)O)cc1
InChIInChI=1S/C17H19NO4S/c1-14-7-9-16(10-8-14)23(21,22)18(13-17(19)20)12-11-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,19,20)
InChIKeyNLUNKKRKOJXXNM-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.31
Rot. Bonds7

About 2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid

2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid (PubChem CID 740569) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid
PubChem CID740569
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)O)cc1
InChIInChI=1S/C17H19NO4S/c1-14-7-9-16(10-8-14)23(21,22)18(13-17(19)20)12-11-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,19,20)
InChIKeyNLUNKKRKOJXXNM-UHFFFAOYSA-N
XLogP2.31
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid?
The IUPAC name of 2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid (CID 740569) is 2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid is Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid?
The InChIKey is NLUNKKRKOJXXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-14-7-9-16(10-8-14)23(21,22)18(13-17(19)20)12-11-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,19,20).
What are the key properties of 2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid?
2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid has a molecular weight of 333.41 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid is sourced from PubChem (CID 740569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).