5-bromo-4-[3-(methanesulfonamido)propylsulfamoyl]furan-2-carboxylic acid

C9H13BrN2O7S2 — CID 106334960

IUPAC5-bromo-4-[3-(methanesulfonamido)propylsulfamoyl]furan-2-carboxylic acid
SMILESCS(=O)(=O)NCCCNS(=O)(=O)c1cc(C(=O)O)oc1Br
InChIInChI=1S/C9H13BrN2O7S2/c1-20(15,16)11-3-2-4-12-21(17,18)7-5-6(9(13)14)19-8(7)10/h5,11-12H,2-4H2,1H3,(H,13,14)
InChIKeySYDIZGGVJHOAMA-UHFFFAOYSA-N
MW405.25 g/mol
LogP-0.04
Rot. Bonds8

About 5-bromo-4-[3-(methanesulfonamido)propylsulfamoyl]furan-2-carboxylic acid

5-bromo-4-[3-(methanesulfonamido)propylsulfamoyl]furan-2-carboxylic acid (PubChem CID 106334960) has the molecular formula C9H13BrN2O7S2 and a molecular weight of 405.25 g/mol. Its IUPAC name is 5-bromo-4-[3-(methanesulfonamido)propylsulfamoyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-[3-(methanesulfonamido)propylsulfamoyl]furan-2-carboxylic acid
PubChem CID106334960
Molecular FormulaC9H13BrN2O7S2
Molecular Weight405.25 g/mol
Exact Mass403.93
IUPAC Name5-bromo-4-[3-(methanesulfonamido)propylsulfamoyl]furan-2-carboxylic acid
SMILESCS(=O)(=O)NCCCNS(=O)(=O)c1cc(C(=O)O)oc1Br
InChIInChI=1S/C9H13BrN2O7S2/c1-20(15,16)11-3-2-4-12-21(17,18)7-5-6(9(13)14)19-8(7)10/h5,11-12H,2-4H2,1H3,(H,13,14)
InChIKeySYDIZGGVJHOAMA-UHFFFAOYSA-N
XLogP-0.04
TPSA142.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 5-bromo-4-[3-(methanesulfonamido)propylsulfamoyl]furan-2-carboxylic acid?
The IUPAC name of 5-bromo-4-[3-(methanesulfonamido)propylsulfamoyl]furan-2-carboxylic acid (CID 106334960) is 5-bromo-4-[3-(methanesulfonamido)propylsulfamoyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-[3-(methanesulfonamido)propylsulfamoyl]furan-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-[3-(methanesulfonamido)propylsulfamoyl]furan-2-carboxylic acid is CS(=O)(=O)NCCCNS(=O)(=O)c1cc(C(=O)O)oc1Br.
What is the InChIKey of 5-bromo-4-[3-(methanesulfonamido)propylsulfamoyl]furan-2-carboxylic acid?
The InChIKey is SYDIZGGVJHOAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O7S2/c1-20(15,16)11-3-2-4-12-21(17,18)7-5-6(9(13)14)19-8(7)10/h5,11-12H,2-4H2,1H3,(H,13,14).
What are the key properties of 5-bromo-4-[3-(methanesulfonamido)propylsulfamoyl]furan-2-carboxylic acid?
5-bromo-4-[3-(methanesulfonamido)propylsulfamoyl]furan-2-carboxylic acid has a molecular weight of 405.25 g/mol, XLogP of -0.04, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[3-(methanesulfonamido)propylsulfamoyl]furan-2-carboxylic acid is sourced from PubChem (CID 106334960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).