4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid

C11H14BrNO5S — CID 43235288

IUPAC4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid
SMILESCOCCCNS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C11H14BrNO5S/c1-18-6-2-5-13-19(16,17)10-7-8(11(14)15)3-4-9(10)12/h3-4,7,13H,2,5-6H2,1H3,(H,14,15)
InChIKeyFXRYPVMQWDBCBE-UHFFFAOYSA-N
MW352.21 g/mol
LogP1.46
Rot. Bonds7

About 4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid

4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid (PubChem CID 43235288) has the molecular formula C11H14BrNO5S and a molecular weight of 352.21 g/mol. Its IUPAC name is 4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid
PubChem CID43235288
Molecular FormulaC11H14BrNO5S
Molecular Weight352.21 g/mol
Exact Mass350.98
IUPAC Name4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid
SMILESCOCCCNS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C11H14BrNO5S/c1-18-6-2-5-13-19(16,17)10-7-8(11(14)15)3-4-9(10)12/h3-4,7,13H,2,5-6H2,1H3,(H,14,15)
InChIKeyFXRYPVMQWDBCBE-UHFFFAOYSA-N
XLogP1.46
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 19096061
3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid
CID 62272961
4-bromo-3-(4,4,4-trifluorobutylsulfamoyl)benzoic acid
CID 115515879
3-amino-4-(4-methoxybutylsulfamoyl)benzoic acid
CID 81470981
4-bromo-3-[(5-hydroxy-4-methylpentyl)sulfamoyl]benzoic acid
CID 106155936
4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588874
4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 99978969
2-bromo-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 65368304
3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99978937
4-bromo-3-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid
CID 103180851
4-(3-ethoxypropylamino)-3-(2-methoxyethylsulfamoyl)benzoic acid
CID 99978870
4-bromo-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
CID 82720675

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid?
The IUPAC name of 4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid (CID 43235288) is 4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid?
The canonical SMILES for 4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid is COCCCNS(=O)(=O)c1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid?
The InChIKey is FXRYPVMQWDBCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO5S/c1-18-6-2-5-13-19(16,17)10-7-8(11(14)15)3-4-9(10)12/h3-4,7,13H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid?
4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid has a molecular weight of 352.21 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid is sourced from PubChem (CID 43235288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).