2-[(4-fluoro-2-methylphenyl)methylsulfonyl-prop-2-enylamino]acetic acid

C13H16FNO4S — CID 167793551

IUPAC2-[(4-fluoro-2-methylphenyl)methylsulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)Cc1ccc(F)cc1C
InChIInChI=1S/C13H16FNO4S/c1-3-6-15(8-13(16)17)20(18,19)9-11-4-5-12(14)7-10(11)2/h3-5,7H,1,6,8-9H2,2H3,(H,16,17)
InChIKeyNXEULOPYZXZLRU-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.54
Rot. Bonds7

About 2-[(4-fluoro-2-methylphenyl)methylsulfonyl-prop-2-enylamino]acetic acid

2-[(4-fluoro-2-methylphenyl)methylsulfonyl-prop-2-enylamino]acetic acid (PubChem CID 167793551) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[(4-fluoro-2-methylphenyl)methylsulfonyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-fluoro-2-methylphenyl)methylsulfonyl-prop-2-enylamino]acetic acid
PubChem CID167793551
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name2-[(4-fluoro-2-methylphenyl)methylsulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)Cc1ccc(F)cc1C
InChIInChI=1S/C13H16FNO4S/c1-3-6-15(8-13(16)17)20(18,19)9-11-4-5-12(14)7-10(11)2/h3-5,7H,1,6,8-9H2,2H3,(H,16,17)
InChIKeyNXEULOPYZXZLRU-UHFFFAOYSA-N
XLogP1.54
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[cyclopropylmethyl-[(4-fluoro-2-methylphenyl)methylsulfonyl]amino]acetic acid
CID 167969467
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
2-[ethyl-[(4-fluoro-2-methylphenyl)methyl]amino]acetic acid
CID 65063539
2-[(2-fluoro-4,6-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
CID 166290411
2-[(4-fluoro-2-methylphenyl)methyl-methylamino]acetic acid
CID 65056319
2-[prop-2-enyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]acetic acid
CID 78915809
2-[(4-fluoro-2-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
CID 62033701
2-[(4-fluoro-2-methylphenyl)methyl-prop-2-ynylamino]acetic acid
CID 79282964
2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetic acid
CID 79276072
2-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
CID 79261866
2-[(2,4-difluorobenzoyl)-prop-2-enylamino]acetic acid
CID 79263026
2-[(3-carbamoyl-4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid
CID 79264768

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-methylphenyl)methylsulfonyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(4-fluoro-2-methylphenyl)methylsulfonyl-prop-2-enylamino]acetic acid (CID 167793551) is 2-[(4-fluoro-2-methylphenyl)methylsulfonyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(4-fluoro-2-methylphenyl)methylsulfonyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(4-fluoro-2-methylphenyl)methylsulfonyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)S(=O)(=O)Cc1ccc(F)cc1C.
What is the InChIKey of 2-[(4-fluoro-2-methylphenyl)methylsulfonyl-prop-2-enylamino]acetic acid?
The InChIKey is NXEULOPYZXZLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-3-6-15(8-13(16)17)20(18,19)9-11-4-5-12(14)7-10(11)2/h3-5,7H,1,6,8-9H2,2H3,(H,16,17).
What are the key properties of 2-[(4-fluoro-2-methylphenyl)methylsulfonyl-prop-2-enylamino]acetic acid?
2-[(4-fluoro-2-methylphenyl)methylsulfonyl-prop-2-enylamino]acetic acid has a molecular weight of 301.34 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2-methylphenyl)methylsulfonyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 167793551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).