2-chloro-5-[3-(2-ethylimidazol-1-yl)propylsulfamoyl]-4-fluorobenzoic acid

C15H17ClFN3O4S — CID 131929314

IUPAC2-chloro-5-[3-(2-ethylimidazol-1-yl)propylsulfamoyl]-4-fluorobenzoic acid
SMILESCCc1nccn1CCCNS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1F
InChIInChI=1S/C15H17ClFN3O4S/c1-2-14-18-5-7-20(14)6-3-4-19-25(23,24)13-8-10(15(21)22)11(16)9-12(13)17/h5,7-9,19H,2-4,6H2,1H3,(H,21,22)
InChIKeyDRTJIQVFYOPXTB-UHFFFAOYSA-N
MW389.84 g/mol
LogP2.30
Rot. Bonds8

About 2-chloro-5-[3-(2-ethylimidazol-1-yl)propylsulfamoyl]-4-fluorobenzoic acid

2-chloro-5-[3-(2-ethylimidazol-1-yl)propylsulfamoyl]-4-fluorobenzoic acid (PubChem CID 131929314) has the molecular formula C15H17ClFN3O4S and a molecular weight of 389.84 g/mol. Its IUPAC name is 2-chloro-5-[3-(2-ethylimidazol-1-yl)propylsulfamoyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-(2-ethylimidazol-1-yl)propylsulfamoyl]-4-fluorobenzoic acid
PubChem CID131929314
Molecular FormulaC15H17ClFN3O4S
Molecular Weight389.84 g/mol
Exact Mass389.06
IUPAC Name2-chloro-5-[3-(2-ethylimidazol-1-yl)propylsulfamoyl]-4-fluorobenzoic acid
SMILESCCc1nccn1CCCNS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1F
InChIInChI=1S/C15H17ClFN3O4S/c1-2-14-18-5-7-20(14)6-3-4-19-25(23,24)13-8-10(15(21)22)11(16)9-12(13)17/h5,7-9,19H,2-4,6H2,1H3,(H,21,22)
InChIKeyDRTJIQVFYOPXTB-UHFFFAOYSA-N
XLogP2.30
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-(2-ethylimidazol-1-yl)propylsulfamoyl]-4-fluorobenzoic acid?
The IUPAC name of 2-chloro-5-[3-(2-ethylimidazol-1-yl)propylsulfamoyl]-4-fluorobenzoic acid (CID 131929314) is 2-chloro-5-[3-(2-ethylimidazol-1-yl)propylsulfamoyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-chloro-5-[3-(2-ethylimidazol-1-yl)propylsulfamoyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-chloro-5-[3-(2-ethylimidazol-1-yl)propylsulfamoyl]-4-fluorobenzoic acid is CCc1nccn1CCCNS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1F.
What is the InChIKey of 2-chloro-5-[3-(2-ethylimidazol-1-yl)propylsulfamoyl]-4-fluorobenzoic acid?
The InChIKey is DRTJIQVFYOPXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O4S/c1-2-14-18-5-7-20(14)6-3-4-19-25(23,24)13-8-10(15(21)22)11(16)9-12(13)17/h5,7-9,19H,2-4,6H2,1H3,(H,21,22).
What are the key properties of 2-chloro-5-[3-(2-ethylimidazol-1-yl)propylsulfamoyl]-4-fluorobenzoic acid?
2-chloro-5-[3-(2-ethylimidazol-1-yl)propylsulfamoyl]-4-fluorobenzoic acid has a molecular weight of 389.84 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-(2-ethylimidazol-1-yl)propylsulfamoyl]-4-fluorobenzoic acid is sourced from PubChem (CID 131929314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).