4-[(2-bromo-4-fluorophenyl)sulfonylamino]oxane-4-carboxylic acid

C12H13BrFNO5S — CID 115291981

IUPAC4-[(2-bromo-4-fluorophenyl)sulfonylamino]oxane-4-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(F)cc2Br)CCOCC1
InChIInChI=1S/C12H13BrFNO5S/c13-9-7-8(14)1-2-10(9)21(18,19)15-12(11(16)17)3-5-20-6-4-12/h1-2,7,15H,3-6H2,(H,16,17)
InChIKeyPRXQOHZWLMPXDZ-UHFFFAOYSA-N
MW382.21 g/mol
LogP1.50
Rot. Bonds4

About 4-[(2-bromo-4-fluorophenyl)sulfonylamino]oxane-4-carboxylic acid

4-[(2-bromo-4-fluorophenyl)sulfonylamino]oxane-4-carboxylic acid (PubChem CID 115291981) has the molecular formula C12H13BrFNO5S and a molecular weight of 382.21 g/mol. Its IUPAC name is 4-[(2-bromo-4-fluorophenyl)sulfonylamino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-bromo-4-fluorophenyl)sulfonylamino]oxane-4-carboxylic acid
PubChem CID115291981
Molecular FormulaC12H13BrFNO5S
Molecular Weight382.21 g/mol
Exact Mass380.97
IUPAC Name4-[(2-bromo-4-fluorophenyl)sulfonylamino]oxane-4-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(F)cc2Br)CCOCC1
InChIInChI=1S/C12H13BrFNO5S/c13-9-7-8(14)1-2-10(9)21(18,19)15-12(11(16)17)3-5-20-6-4-12/h1-2,7,15H,3-6H2,(H,16,17)
InChIKeyPRXQOHZWLMPXDZ-UHFFFAOYSA-N
XLogP1.50
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-fluoro-2-methylphenyl)sulfonylamino]oxane-4-carboxylic acid
CID 167793627
1-[(2-chloro-4-fluorophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 43361609
1-[(2-bromo-4-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid
CID 81164226
4-[(3-chloro-2-fluorophenyl)sulfonylamino]oxane-4-carboxylic acid
CID 115291997
2-bromo-4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide
CID 62522204
1-[(2-bromo-4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 43245132
2-bromo-4-fluoro-N-(1-methylcyclobutyl)benzenesulfonamide
CID 115765501
1-[(2-bromophenyl)sulfonylamino]cyclobutane-1-carboxylic acid
CID 71246784
4-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid
CID 66249503
4-[(3,4-dimethylphenyl)sulfonylamino]oxane-4-carboxylic acid
CID 115291935
1-[(4-bromonaphthalen-1-yl)sulfonylamino]cyclopropane-1-carboxylic acid
CID 142344597
1-[(2,5-dibromophenyl)sulfonylamino]cyclobutane-1-carboxylic acid
CID 81164987

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-fluorophenyl)sulfonylamino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(2-bromo-4-fluorophenyl)sulfonylamino]oxane-4-carboxylic acid (CID 115291981) is 4-[(2-bromo-4-fluorophenyl)sulfonylamino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(2-bromo-4-fluorophenyl)sulfonylamino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(2-bromo-4-fluorophenyl)sulfonylamino]oxane-4-carboxylic acid is O=C(O)C1(NS(=O)(=O)c2ccc(F)cc2Br)CCOCC1.
What is the InChIKey of 4-[(2-bromo-4-fluorophenyl)sulfonylamino]oxane-4-carboxylic acid?
The InChIKey is PRXQOHZWLMPXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO5S/c13-9-7-8(14)1-2-10(9)21(18,19)15-12(11(16)17)3-5-20-6-4-12/h1-2,7,15H,3-6H2,(H,16,17).
What are the key properties of 4-[(2-bromo-4-fluorophenyl)sulfonylamino]oxane-4-carboxylic acid?
4-[(2-bromo-4-fluorophenyl)sulfonylamino]oxane-4-carboxylic acid has a molecular weight of 382.21 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-fluorophenyl)sulfonylamino]oxane-4-carboxylic acid is sourced from PubChem (CID 115291981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).