2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]pent-4-ynoic acid

C11H8Cl2FNO4S — CID 103087832

IUPAC2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]pent-4-ynoic acid
SMILESC#CCC(NS(=O)(=O)c1ccc(Cl)c(F)c1Cl)C(=O)O
InChIInChI=1S/C11H8Cl2FNO4S/c1-2-3-7(11(16)17)15-20(18,19)8-5-4-6(12)10(14)9(8)13/h1,4-5,7,15H,3H2,(H,16,17)
InChIKeyMARKAWOQIWESPW-UHFFFAOYSA-N
MW340.16 g/mol
LogP1.89
Rot. Bonds5

About 2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]pent-4-ynoic acid

2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]pent-4-ynoic acid (PubChem CID 103087832) has the molecular formula C11H8Cl2FNO4S and a molecular weight of 340.16 g/mol. Its IUPAC name is 2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]pent-4-ynoic acid.

Molecular Properties

Compound Name2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]pent-4-ynoic acid
PubChem CID103087832
Molecular FormulaC11H8Cl2FNO4S
Molecular Weight340.16 g/mol
Exact Mass338.95
IUPAC Name2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]pent-4-ynoic acid
SMILESC#CCC(NS(=O)(=O)c1ccc(Cl)c(F)c1Cl)C(=O)O
InChIInChI=1S/C11H8Cl2FNO4S/c1-2-3-7(11(16)17)15-20(18,19)8-5-4-6(12)10(14)9(8)13/h1,4-5,7,15H,3H2,(H,16,17)
InChIKeyMARKAWOQIWESPW-UHFFFAOYSA-N
XLogP1.89
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.16
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 103087572
(2S)-4-amino-2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-4-oxobutanoic acid
CID 103087667
(2S)-4-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-2-hydroxybutanoic acid
CID 103215117
(2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid
CID 10978432
N-[(2R)-1-aminopropan-2-yl]-2,4-dichloro-3-fluorobenzenesulfonamide;hydrochloride
CID 120712872
N-(1-bromobutan-2-yl)-2,4-dichloro-3-fluorobenzenesulfonamide
CID 103089775
N-(1-amino-3-methylbutan-2-yl)-2,4-dichloro-3-fluorobenzenesulfonamide
CID 103089053
(2R)-2-[(2-chlorophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 28831674
2,4-dichloro-3-fluorobenzenesulfonyl chloride
CID 56604728
2,4-dichloro-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 103270127
(2S)-5-amino-2-[(2,3-dichlorophenyl)sulfonylamino]-5-oxopentanoic acid
CID 61141276
N-(1-amino-4-methylpentan-2-yl)-2,4-dichloro-3-fluorobenzenesulfonamide
CID 103089008

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]pent-4-ynoic acid?
The IUPAC name of 2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]pent-4-ynoic acid (CID 103087832) is 2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]pent-4-ynoic acid.
What is the SMILES notation for 2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]pent-4-ynoic acid?
The canonical SMILES for 2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]pent-4-ynoic acid is C#CCC(NS(=O)(=O)c1ccc(Cl)c(F)c1Cl)C(=O)O.
What is the InChIKey of 2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]pent-4-ynoic acid?
The InChIKey is MARKAWOQIWESPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2FNO4S/c1-2-3-7(11(16)17)15-20(18,19)8-5-4-6(12)10(14)9(8)13/h1,4-5,7,15H,3H2,(H,16,17).
What are the key properties of 2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]pent-4-ynoic acid?
2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]pent-4-ynoic acid has a molecular weight of 340.16 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]pent-4-ynoic acid is sourced from PubChem (CID 103087832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).