3-fluoro-4-(2-morpholin-4-ylethylsulfamoyl)benzoic acid

C13H17FN2O5S — CID 154741645

IUPAC3-fluoro-4-(2-morpholin-4-ylethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCCN2CCOCC2)c(F)c1
InChIInChI=1S/C13H17FN2O5S/c14-11-9-10(13(17)18)1-2-12(11)22(19,20)15-3-4-16-5-7-21-8-6-16/h1-2,9,15H,3-8H2,(H,17,18)
InChIKeyYJQCARRYAYYPEV-UHFFFAOYSA-N
MW332.35 g/mol
LogP0.13
Rot. Bonds6

About 3-fluoro-4-(2-morpholin-4-ylethylsulfamoyl)benzoic acid

3-fluoro-4-(2-morpholin-4-ylethylsulfamoyl)benzoic acid (PubChem CID 154741645) has the molecular formula C13H17FN2O5S and a molecular weight of 332.35 g/mol. Its IUPAC name is 3-fluoro-4-(2-morpholin-4-ylethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(2-morpholin-4-ylethylsulfamoyl)benzoic acid
PubChem CID154741645
Molecular FormulaC13H17FN2O5S
Molecular Weight332.35 g/mol
Exact Mass332.08
IUPAC Name3-fluoro-4-(2-morpholin-4-ylethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCCN2CCOCC2)c(F)c1
InChIInChI=1S/C13H17FN2O5S/c14-11-9-10(13(17)18)1-2-12(11)22(19,20)15-3-4-16-5-7-21-8-6-16/h1-2,9,15H,3-8H2,(H,17,18)
InChIKeyYJQCARRYAYYPEV-UHFFFAOYSA-N
XLogP0.13
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 4135399
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CID 106390664
2-bromo-4-fluoro-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 60822981
4-[2-(carbamoylamino)ethylsulfamoyl]-3-fluorobenzoic acid
CID 83116387
4-[(4-amino-4-oxobutyl)sulfamoyl]-3-fluorobenzoic acid
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2-amino-5-fluoro-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 60986198
2-benzoyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide;hydrochloride
CID 3086747
3-fluoro-4-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid
CID 79187850
3-fluoro-4-(oxan-4-ylsulfamoyl)benzoic acid
CID 79187362
4-[3-(cyclopropylamino)propylsulfamoyl]-3-fluorobenzoic acid
CID 79177684
4-tert-butyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide;oxalic acid
CID 56603480
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CID 79177670

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-morpholin-4-ylethylsulfamoyl)benzoic acid?
The IUPAC name of 3-fluoro-4-(2-morpholin-4-ylethylsulfamoyl)benzoic acid (CID 154741645) is 3-fluoro-4-(2-morpholin-4-ylethylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(2-morpholin-4-ylethylsulfamoyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(2-morpholin-4-ylethylsulfamoyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)NCCN2CCOCC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(2-morpholin-4-ylethylsulfamoyl)benzoic acid?
The InChIKey is YJQCARRYAYYPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O5S/c14-11-9-10(13(17)18)1-2-12(11)22(19,20)15-3-4-16-5-7-21-8-6-16/h1-2,9,15H,3-8H2,(H,17,18).
What are the key properties of 3-fluoro-4-(2-morpholin-4-ylethylsulfamoyl)benzoic acid?
3-fluoro-4-(2-morpholin-4-ylethylsulfamoyl)benzoic acid has a molecular weight of 332.35 g/mol, XLogP of 0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-morpholin-4-ylethylsulfamoyl)benzoic acid is sourced from PubChem (CID 154741645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).