2-[(3-chloro-2-fluorophenyl)sulfonyl-prop-2-enylamino]acetic acid

C11H11ClFNO4S — CID 79264577

IUPAC2-[(3-chloro-2-fluorophenyl)sulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C11H11ClFNO4S/c1-2-6-14(7-10(15)16)19(17,18)9-5-3-4-8(12)11(9)13/h2-5H,1,6-7H2,(H,15,16)
InChIKeyMLKJGDASODUKLO-UHFFFAOYSA-N
MW307.73 g/mol
LogP1.74
Rot. Bonds6

About 2-[(3-chloro-2-fluorophenyl)sulfonyl-prop-2-enylamino]acetic acid

2-[(3-chloro-2-fluorophenyl)sulfonyl-prop-2-enylamino]acetic acid (PubChem CID 79264577) has the molecular formula C11H11ClFNO4S and a molecular weight of 307.73 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)sulfonyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)sulfonyl-prop-2-enylamino]acetic acid
PubChem CID79264577
Molecular FormulaC11H11ClFNO4S
Molecular Weight307.73 g/mol
Exact Mass307.01
IUPAC Name2-[(3-chloro-2-fluorophenyl)sulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C11H11ClFNO4S/c1-2-6-14(7-10(15)16)19(17,18)9-5-3-4-8(12)11(9)13/h2-5H,1,6-7H2,(H,15,16)
InChIKeyMLKJGDASODUKLO-UHFFFAOYSA-N
XLogP1.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 51.74
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-[(3-chloro-2-fluorophenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60829469
2-[(2-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
CID 146127629
methyl 2-[(3-chloro-2-fluorophenyl)sulfonyl-ethylamino]acetate
CID 54979377
2-[(2-fluoro-4,6-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
CID 166290411
2-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
CID 79261866
2-[(2-methoxycarbonylthiophen-3-yl)sulfonyl-prop-2-enylamino]acetic acid
CID 79264091
2-[(3-chloro-2-fluorophenyl)sulfonyl-methylamino]-N-(2,6-dichlorophenyl)acetamide
CID 39632702
2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 7902269
N-(2-aminoethyl)-3-chloro-2-fluoro-N-(2-phenylethyl)benzenesulfonamide
CID 120895674
2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid
CID 79264782
N-(2-aminoethyl)-3-chloro-2-fluoro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
CID 120895673
2-[prop-2-enyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]acetic acid
CID 78915809

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)sulfonyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)sulfonyl-prop-2-enylamino]acetic acid (CID 79264577) is 2-[(3-chloro-2-fluorophenyl)sulfonyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)sulfonyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)sulfonyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)S(=O)(=O)c1cccc(Cl)c1F.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)sulfonyl-prop-2-enylamino]acetic acid?
The InChIKey is MLKJGDASODUKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO4S/c1-2-6-14(7-10(15)16)19(17,18)9-5-3-4-8(12)11(9)13/h2-5H,1,6-7H2,(H,15,16).
What are the key properties of 2-[(3-chloro-2-fluorophenyl)sulfonyl-prop-2-enylamino]acetic acid?
2-[(3-chloro-2-fluorophenyl)sulfonyl-prop-2-enylamino]acetic acid has a molecular weight of 307.73 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenyl)sulfonyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79264577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).