4-[3-(cyclopropylamino)propylsulfamoyl]-3-fluorobenzoic acid

C13H17FN2O4S — CID 79177684

IUPAC4-[3-(cyclopropylamino)propylsulfamoyl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCCCNC2CC2)c(F)c1
InChIInChI=1S/C13H17FN2O4S/c14-11-8-9(13(17)18)2-5-12(11)21(19,20)16-7-1-6-15-10-3-4-10/h2,5,8,10,15-16H,1,3-4,6-7H2,(H,17,18)
InChIKeyVMASXSCPHJUNRY-UHFFFAOYSA-N
MW316.35 g/mol
LogP0.94
Rot. Bonds8

About 4-[3-(cyclopropylamino)propylsulfamoyl]-3-fluorobenzoic acid

4-[3-(cyclopropylamino)propylsulfamoyl]-3-fluorobenzoic acid (PubChem CID 79177684) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is 4-[3-(cyclopropylamino)propylsulfamoyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(cyclopropylamino)propylsulfamoyl]-3-fluorobenzoic acid
PubChem CID79177684
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name4-[3-(cyclopropylamino)propylsulfamoyl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCCCNC2CC2)c(F)c1
InChIInChI=1S/C13H17FN2O4S/c14-11-8-9(13(17)18)2-5-12(11)21(19,20)16-7-1-6-15-10-3-4-10/h2,5,8,10,15-16H,1,3-4,6-7H2,(H,17,18)
InChIKeyVMASXSCPHJUNRY-UHFFFAOYSA-N
XLogP0.94
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.94
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-[(4-amino-4-oxobutyl)sulfamoyl]-3-fluorobenzoic acid
CID 79187711
3-fluoro-4-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120547
4-[2-(carbamoylamino)ethylsulfamoyl]-3-fluorobenzoic acid
CID 83116387
3-fluoro-4-(thiolan-2-ylmethylsulfamoyl)benzoic acid
CID 80583993
3-fluoro-4-[(4-methylcyclohexyl)sulfamoyl]benzoic acid
CID 79180239
3-fluoro-4-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid
CID 79187850
4-(cyclohexylsulfamoyl)-3-fluorobenzoic acid
CID 79187274
3-fluoro-4-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid
CID 106390664
3-fluoro-4-(2-morpholin-4-ylethylsulfamoyl)benzoic acid
CID 154741645
N-[3-(cyclohexylamino)propyl]-2-fluorobenzenesulfonamide
CID 2093654
3-fluoro-4-[(3-methylcyclopentyl)sulfamoyl]benzoic acid
CID 114543676
N-[2-(cyclopropylamino)ethyl]-2-fluoro-4-nitrobenzenesulfonamide
CID 62664624

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylamino)propylsulfamoyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-(cyclopropylamino)propylsulfamoyl]-3-fluorobenzoic acid (CID 79177684) is 4-[3-(cyclopropylamino)propylsulfamoyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-(cyclopropylamino)propylsulfamoyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-(cyclopropylamino)propylsulfamoyl]-3-fluorobenzoic acid is O=C(O)c1ccc(S(=O)(=O)NCCCNC2CC2)c(F)c1.
What is the InChIKey of 4-[3-(cyclopropylamino)propylsulfamoyl]-3-fluorobenzoic acid?
The InChIKey is VMASXSCPHJUNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c14-11-8-9(13(17)18)2-5-12(11)21(19,20)16-7-1-6-15-10-3-4-10/h2,5,8,10,15-16H,1,3-4,6-7H2,(H,17,18).
What are the key properties of 4-[3-(cyclopropylamino)propylsulfamoyl]-3-fluorobenzoic acid?
4-[3-(cyclopropylamino)propylsulfamoyl]-3-fluorobenzoic acid has a molecular weight of 316.35 g/mol, XLogP of 0.94, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylamino)propylsulfamoyl]-3-fluorobenzoic acid is sourced from PubChem (CID 79177684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).