2-bromo-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid

C10H13BrN2O6S2 — CID 43420745

IUPAC2-bromo-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid
SMILESCS(=O)(=O)NCCNS(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C10H13BrN2O6S2/c1-20(16,17)12-4-5-13-21(18,19)7-2-3-9(11)8(6-7)10(14)15/h2-3,6,12-13H,4-5H2,1H3,(H,14,15)
InChIKeyFABDBAMZYHDGQH-UHFFFAOYSA-N
MW401.26 g/mol
LogP-0.03
Rot. Bonds7

About 2-bromo-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid

2-bromo-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid (PubChem CID 43420745) has the molecular formula C10H13BrN2O6S2 and a molecular weight of 401.26 g/mol. Its IUPAC name is 2-bromo-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid
PubChem CID43420745
Molecular FormulaC10H13BrN2O6S2
Molecular Weight401.26 g/mol
Exact Mass399.94
IUPAC Name2-bromo-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid
SMILESCS(=O)(=O)NCCNS(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C10H13BrN2O6S2/c1-20(16,17)12-4-5-13-21(18,19)7-2-3-9(11)8(6-7)10(14)15/h2-3,6,12-13H,4-5H2,1H3,(H,14,15)
InChIKeyFABDBAMZYHDGQH-UHFFFAOYSA-N
XLogP-0.03
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid
CID 43420743
2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid
CID 43216892
2-bromo-5-(6-hydroxyhexylsulfamoyl)benzoic acid
CID 107847689
2-bromo-5-(5-methylhexylsulfamoyl)benzoic acid
CID 115325025
2-bromo-5-[[(2R)-2-hydroxypropyl]sulfamoyl]benzoic acid
CID 107216066
2-bromo-5-(hex-5-ynylsulfamoyl)benzoic acid
CID 106209034
2-bromo-5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43398569
2-bromo-5-(hydroxysulfamoyl)benzoic acid
CID 78908716
2-bromo-5-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 107215449
2-bromo-5-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid
CID 106390616
2-chloro-5-(2-methylsulfonylethylsulfamoyl)benzoic acid
CID 60920912
3-bromo-5-(2-hydroxyethylsulfamoyl)-2-methylbenzoic acid
CID 79566411

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid?
The IUPAC name of 2-bromo-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid (CID 43420745) is 2-bromo-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-bromo-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid?
The canonical SMILES for 2-bromo-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid is CS(=O)(=O)NCCNS(=O)(=O)c1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid?
The InChIKey is FABDBAMZYHDGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O6S2/c1-20(16,17)12-4-5-13-21(18,19)7-2-3-9(11)8(6-7)10(14)15/h2-3,6,12-13H,4-5H2,1H3,(H,14,15).
What are the key properties of 2-bromo-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid?
2-bromo-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid has a molecular weight of 401.26 g/mol, XLogP of -0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid is sourced from PubChem (CID 43420745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).