4-[2-(carbamoylamino)ethylsulfamoyl]-3-fluorobenzoic acid

C10H12FN3O5S — CID 83116387

IUPAC4-[2-(carbamoylamino)ethylsulfamoyl]-3-fluorobenzoic acid
SMILESNC(=O)NCCNS(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C10H12FN3O5S/c11-7-5-6(9(15)16)1-2-8(7)20(18,19)14-4-3-13-10(12)17/h1-2,5,14H,3-4H2,(H,15,16)(H3,12,13,17)
InChIKeyLYECSIAFRHAWKP-UHFFFAOYSA-N
MW305.29 g/mol
LogP-0.53
Rot. Bonds6

About 4-[2-(carbamoylamino)ethylsulfamoyl]-3-fluorobenzoic acid

4-[2-(carbamoylamino)ethylsulfamoyl]-3-fluorobenzoic acid (PubChem CID 83116387) has the molecular formula C10H12FN3O5S and a molecular weight of 305.29 g/mol. Its IUPAC name is 4-[2-(carbamoylamino)ethylsulfamoyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-(carbamoylamino)ethylsulfamoyl]-3-fluorobenzoic acid
PubChem CID83116387
Molecular FormulaC10H12FN3O5S
Molecular Weight305.29 g/mol
Exact Mass305.05
IUPAC Name4-[2-(carbamoylamino)ethylsulfamoyl]-3-fluorobenzoic acid
SMILESNC(=O)NCCNS(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C10H12FN3O5S/c11-7-5-6(9(15)16)1-2-8(7)20(18,19)14-4-3-13-10(12)17/h1-2,5,14H,3-4H2,(H,15,16)(H3,12,13,17)
InChIKeyLYECSIAFRHAWKP-UHFFFAOYSA-N
XLogP-0.53
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
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-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid
CID 79187850
3-fluoro-4-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid
CID 106390664
3-fluoro-4-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120547
4-[3-(cyclopropylamino)propylsulfamoyl]-3-fluorobenzoic acid
CID 79177684
2-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]sulfonylamino]ethylurea
CID 116529603
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-fluoro-4-[(2-hydroxy-2-methylpentyl)sulfamoyl]benzoic acid
CID 106290816
3-fluoro-4-(thiolan-2-ylmethylsulfamoyl)benzoic acid
CID 80583993
4-[(5-chlorothiophen-2-yl)methylsulfamoyl]-3-fluorobenzoic acid
CID 79177921

Frequently Asked Questions

What is the IUPAC name of 4-[2-(carbamoylamino)ethylsulfamoyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[2-(carbamoylamino)ethylsulfamoyl]-3-fluorobenzoic acid (CID 83116387) is 4-[2-(carbamoylamino)ethylsulfamoyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[2-(carbamoylamino)ethylsulfamoyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[2-(carbamoylamino)ethylsulfamoyl]-3-fluorobenzoic acid is NC(=O)NCCNS(=O)(=O)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[2-(carbamoylamino)ethylsulfamoyl]-3-fluorobenzoic acid?
The InChIKey is LYECSIAFRHAWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O5S/c11-7-5-6(9(15)16)1-2-8(7)20(18,19)14-4-3-13-10(12)17/h1-2,5,14H,3-4H2,(H,15,16)(H3,12,13,17).
What are the key properties of 4-[2-(carbamoylamino)ethylsulfamoyl]-3-fluorobenzoic acid?
4-[2-(carbamoylamino)ethylsulfamoyl]-3-fluorobenzoic acid has a molecular weight of 305.29 g/mol, XLogP of -0.53, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(carbamoylamino)ethylsulfamoyl]-3-fluorobenzoic acid is sourced from PubChem (CID 83116387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).