4-[(4-amino-4-oxobutyl)sulfamoyl]-3-fluorobenzoic acid

C11H13FN2O5S — CID 79187711

IUPAC4-[(4-amino-4-oxobutyl)sulfamoyl]-3-fluorobenzoic acid
SMILESNC(=O)CCCNS(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C11H13FN2O5S/c12-8-6-7(11(16)17)3-4-9(8)20(18,19)14-5-1-2-10(13)15/h3-4,6,14H,1-2,5H2,(H2,13,15)(H,16,17)
InChIKeyJNIVRLSMIMVUHA-UHFFFAOYSA-N
MW304.30 g/mol
LogP0.07
Rot. Bonds7

About 4-[(4-amino-4-oxobutyl)sulfamoyl]-3-fluorobenzoic acid

4-[(4-amino-4-oxobutyl)sulfamoyl]-3-fluorobenzoic acid (PubChem CID 79187711) has the molecular formula C11H13FN2O5S and a molecular weight of 304.30 g/mol. Its IUPAC name is 4-[(4-amino-4-oxobutyl)sulfamoyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(4-amino-4-oxobutyl)sulfamoyl]-3-fluorobenzoic acid
PubChem CID79187711
Molecular FormulaC11H13FN2O5S
Molecular Weight304.30 g/mol
Exact Mass304.05
IUPAC Name4-[(4-amino-4-oxobutyl)sulfamoyl]-3-fluorobenzoic acid
SMILESNC(=O)CCCNS(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C11H13FN2O5S/c12-8-6-7(11(16)17)3-4-9(8)20(18,19)14-5-1-2-10(13)15/h3-4,6,14H,1-2,5H2,(H2,13,15)(H,16,17)
InChIKeyJNIVRLSMIMVUHA-UHFFFAOYSA-N
XLogP0.07
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(carbamoylamino)ethylsulfamoyl]-3-fluorobenzoic acid
CID 83116387
3-[(4-amino-4-oxobutyl)sulfamoyl]-4,5-difluorobenzoic acid
CID 105112995
3-fluoro-4-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120547
4-[3-(cyclopropylamino)propylsulfamoyl]-3-fluorobenzoic acid
CID 79177684
3-fluoro-4-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid
CID 79187850
3-fluoro-4-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid
CID 106390664
3-fluoro-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
CID 79187630
3-fluoro-4-(2-morpholin-4-ylethylsulfamoyl)benzoic acid
CID 154741645
3-fluoro-4-[(2-hydroxy-3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid
CID 107216404
3-[3-(ethylamino)propylsulfamoyl]-4-fluorobenzoic acid
CID 61403638
3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid
CID 62272961
3-fluoro-4-[(2-hydroxy-2-methylpentyl)sulfamoyl]benzoic acid
CID 106290816

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-4-oxobutyl)sulfamoyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(4-amino-4-oxobutyl)sulfamoyl]-3-fluorobenzoic acid (CID 79187711) is 4-[(4-amino-4-oxobutyl)sulfamoyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(4-amino-4-oxobutyl)sulfamoyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(4-amino-4-oxobutyl)sulfamoyl]-3-fluorobenzoic acid is NC(=O)CCCNS(=O)(=O)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[(4-amino-4-oxobutyl)sulfamoyl]-3-fluorobenzoic acid?
The InChIKey is JNIVRLSMIMVUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O5S/c12-8-6-7(11(16)17)3-4-9(8)20(18,19)14-5-1-2-10(13)15/h3-4,6,14H,1-2,5H2,(H2,13,15)(H,16,17).
What are the key properties of 4-[(4-amino-4-oxobutyl)sulfamoyl]-3-fluorobenzoic acid?
4-[(4-amino-4-oxobutyl)sulfamoyl]-3-fluorobenzoic acid has a molecular weight of 304.30 g/mol, XLogP of 0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-4-oxobutyl)sulfamoyl]-3-fluorobenzoic acid is sourced from PubChem (CID 79187711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).