2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid

C18H21NO5S — CID 2230280

IUPAC2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)O)cc1C
InChIInChI=1S/C18H21NO5S/c1-14-12-16(8-9-17(14)24-2)25(22,23)19(13-18(20)21)11-10-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,20,21)
InChIKeyWNFBOYNQBYBYQZ-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.32
Rot. Bonds8

About 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid

2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid (PubChem CID 2230280) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid
PubChem CID2230280
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)O)cc1C
InChIInChI=1S/C18H21NO5S/c1-14-12-16(8-9-17(14)24-2)25(22,23)19(13-18(20)21)11-10-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,20,21)
InChIKeyWNFBOYNQBYBYQZ-UHFFFAOYSA-N
XLogP2.32
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid?
The IUPAC name of 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid (CID 2230280) is 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid is COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)O)cc1C.
What is the InChIKey of 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid?
The InChIKey is WNFBOYNQBYBYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-14-12-16(8-9-17(14)24-2)25(22,23)19(13-18(20)21)11-10-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,20,21).
What are the key properties of 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid?
2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid has a molecular weight of 363.44 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid is sourced from PubChem (CID 2230280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).