4-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid

C13H14BrNO5S — CID 79191150

IUPAC4-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid
SMILESCOc1ccc(Br)cc1S(=O)(=O)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C13H14BrNO5S/c1-20-11-5-3-9(14)7-12(11)21(18,19)15-10-4-2-8(6-10)13(16)17/h2-5,7-8,10,15H,6H2,1H3,(H,16,17)
InChIKeyIMDQMCKUFFDMMY-UHFFFAOYSA-N
MW376.23 g/mol
LogP1.77
Rot. Bonds5

About 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid

4-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79191150) has the molecular formula C13H14BrNO5S and a molecular weight of 376.23 g/mol. Its IUPAC name is 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79191150
Molecular FormulaC13H14BrNO5S
Molecular Weight376.23 g/mol
Exact Mass374.98
IUPAC Name4-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid
SMILESCOc1ccc(Br)cc1S(=O)(=O)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C13H14BrNO5S/c1-20-11-5-3-9(14)7-12(11)21(18,19)15-10-4-2-8(6-10)13(16)17/h2-5,7-8,10,15H,6H2,1H3,(H,16,17)
InChIKeyIMDQMCKUFFDMMY-UHFFFAOYSA-N
XLogP1.77
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.23
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-methoxy-N-(3-methylcyclobutyl)benzenesulfonamide
CID 113248092
N-(2-aminocyclohexyl)-5-bromo-2-methoxybenzenesulfonamide
CID 61038243
5-bromo-2-methoxy-N-(3-methoxy-2,2-dimethylcyclobutyl)benzenesulfonamide
CID 103743726
trans-(1S,2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxamide
CID 95789130
5-bromo-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxybenzenesulfonamide
CID 3314811
5-bromo-2-methoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80602276
5-bromo-2-methoxy-N-(2-oxothiolan-3-yl)benzenesulfonamide
CID 25040467
N'-(5-bromo-2-methoxyphenyl)sulfonylbenzohydrazide
CID 26966791
N'-(5-bromo-2-methoxyphenyl)sulfonylpropanehydrazide
CID 8505522
5-bromo-N-[(1S)-1-cyclopropylethyl]-2-methoxybenzenesulfonamide
CID 8817191
2-[(5-bromo-2-methoxyphenyl)sulfonylamino]butanedioic acid
CID 78907344
4-amino-N-(5-bromo-2-methoxyphenyl)cyclopent-2-ene-1-carboxamide
CID 79207502

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid (CID 79191150) is 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid is COc1ccc(Br)cc1S(=O)(=O)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is IMDQMCKUFFDMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO5S/c1-20-11-5-3-9(14)7-12(11)21(18,19)15-10-4-2-8(6-10)13(16)17/h2-5,7-8,10,15H,6H2,1H3,(H,16,17).
What are the key properties of 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid?
4-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 376.23 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79191150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).