4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]oxolane-3-carboxylic acid

C12H13ClFNO5S — CID 66236573

IUPAC4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(C1COCC1C(=O)O)S(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H13ClFNO5S/c1-15(10-6-20-5-8(10)12(16)17)21(18,19)11-3-2-7(14)4-9(11)13/h2-4,8,10H,5-6H2,1H3,(H,16,17)
InChIKeyZLQQVJALMHRTOL-UHFFFAOYSA-N
MW337.76 g/mol
LogP1.20
Rot. Bonds4

About 4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]oxolane-3-carboxylic acid

4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]oxolane-3-carboxylic acid (PubChem CID 66236573) has the molecular formula C12H13ClFNO5S and a molecular weight of 337.76 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]oxolane-3-carboxylic acid
PubChem CID66236573
Molecular FormulaC12H13ClFNO5S
Molecular Weight337.76 g/mol
Exact Mass337.02
IUPAC Name4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(C1COCC1C(=O)O)S(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H13ClFNO5S/c1-15(10-6-20-5-8(10)12(16)17)21(18,19)11-3-2-7(14)4-9(11)13/h2-4,8,10H,5-6H2,1H3,(H,16,17)
InChIKeyZLQQVJALMHRTOL-UHFFFAOYSA-N
XLogP1.20
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid
CID 107529809
4-[(2,4-difluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66235385
4-[(4-chloro-2-fluorobenzoyl)-methylamino]oxolane-3-carboxylic acid
CID 66237354
4-[ethyl-(4-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid
CID 66245653
N-(4-aminocyclohexyl)-2-chloro-4-fluoro-N-methylbenzenesulfonamide
CID 79121895
4-[(2-chlorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237823
4-[(4-chloro-2-fluorophenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid
CID 66265530
4-[(2-cyano-5-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237001
4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236601
2-[(2-chloro-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60827819
2-[(2-chloro-4-fluorophenyl)sulfonyl-ethylamino]acetic acid
CID 54900227
2-chloro-4-fluoro-N-methyl-N-piperidin-3-ylbenzenesulfonamide
CID 63644245

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]oxolane-3-carboxylic acid (CID 66236573) is 4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]oxolane-3-carboxylic acid is CN(C1COCC1C(=O)O)S(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]oxolane-3-carboxylic acid?
The InChIKey is ZLQQVJALMHRTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO5S/c1-15(10-6-20-5-8(10)12(16)17)21(18,19)11-3-2-7(14)4-9(11)13/h2-4,8,10H,5-6H2,1H3,(H,16,17).
What are the key properties of 4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]oxolane-3-carboxylic acid?
4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]oxolane-3-carboxylic acid has a molecular weight of 337.76 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66236573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).