2-[(5-ethylthiophen-2-yl)sulfonylamino]-5-fluorobenzoic acid

C13H12FNO4S2 — CID 51121391

IUPAC2-[(5-ethylthiophen-2-yl)sulfonylamino]-5-fluorobenzoic acid
SMILESCCc1ccc(S(=O)(=O)Nc2ccc(F)cc2C(=O)O)s1
InChIInChI=1S/C13H12FNO4S2/c1-2-9-4-6-12(20-9)21(18,19)15-11-5-3-8(14)7-10(11)13(16)17/h3-7,15H,2H2,1H3,(H,16,17)
InChIKeyMNDNVAGMCSGWQZ-UHFFFAOYSA-N
MW329.37 g/mol
LogP2.95
Rot. Bonds5

About 2-[(5-ethylthiophen-2-yl)sulfonylamino]-5-fluorobenzoic acid

2-[(5-ethylthiophen-2-yl)sulfonylamino]-5-fluorobenzoic acid (PubChem CID 51121391) has the molecular formula C13H12FNO4S2 and a molecular weight of 329.37 g/mol. Its IUPAC name is 2-[(5-ethylthiophen-2-yl)sulfonylamino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(5-ethylthiophen-2-yl)sulfonylamino]-5-fluorobenzoic acid
PubChem CID51121391
Molecular FormulaC13H12FNO4S2
Molecular Weight329.37 g/mol
Exact Mass329.02
IUPAC Name2-[(5-ethylthiophen-2-yl)sulfonylamino]-5-fluorobenzoic acid
SMILESCCc1ccc(S(=O)(=O)Nc2ccc(F)cc2C(=O)O)s1
InChIInChI=1S/C13H12FNO4S2/c1-2-9-4-6-12(20-9)21(18,19)15-11-5-3-8(14)7-10(11)13(16)17/h3-7,15H,2H2,1H3,(H,16,17)
InChIKeyMNDNVAGMCSGWQZ-UHFFFAOYSA-N
XLogP2.95
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylthiophen-2-yl)sulfonylamino]-5-fluorobenzoic acid?
The IUPAC name of 2-[(5-ethylthiophen-2-yl)sulfonylamino]-5-fluorobenzoic acid (CID 51121391) is 2-[(5-ethylthiophen-2-yl)sulfonylamino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[(5-ethylthiophen-2-yl)sulfonylamino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[(5-ethylthiophen-2-yl)sulfonylamino]-5-fluorobenzoic acid is CCc1ccc(S(=O)(=O)Nc2ccc(F)cc2C(=O)O)s1.
What is the InChIKey of 2-[(5-ethylthiophen-2-yl)sulfonylamino]-5-fluorobenzoic acid?
The InChIKey is MNDNVAGMCSGWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO4S2/c1-2-9-4-6-12(20-9)21(18,19)15-11-5-3-8(14)7-10(11)13(16)17/h3-7,15H,2H2,1H3,(H,16,17).
What are the key properties of 2-[(5-ethylthiophen-2-yl)sulfonylamino]-5-fluorobenzoic acid?
2-[(5-ethylthiophen-2-yl)sulfonylamino]-5-fluorobenzoic acid has a molecular weight of 329.37 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethylthiophen-2-yl)sulfonylamino]-5-fluorobenzoic acid is sourced from PubChem (CID 51121391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).