1-(4-chloro-2-fluorophenyl)sulfonylazepane-2-carboxylic acid

C13H15ClFNO4S — CID 64559200

IUPAC1-(4-chloro-2-fluorophenyl)sulfonylazepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1S(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C13H15ClFNO4S/c14-9-5-6-12(10(15)8-9)21(19,20)16-7-3-1-2-4-11(16)13(17)18/h5-6,8,11H,1-4,7H2,(H,17,18)
InChIKeyIRNXAFQNMKKICO-UHFFFAOYSA-N
MW335.78 g/mol
LogP2.50
Rot. Bonds3

About 1-(4-chloro-2-fluorophenyl)sulfonylazepane-2-carboxylic acid

1-(4-chloro-2-fluorophenyl)sulfonylazepane-2-carboxylic acid (PubChem CID 64559200) has the molecular formula C13H15ClFNO4S and a molecular weight of 335.78 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)sulfonylazepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)sulfonylazepane-2-carboxylic acid
PubChem CID64559200
Molecular FormulaC13H15ClFNO4S
Molecular Weight335.78 g/mol
Exact Mass335.04
IUPAC Name1-(4-chloro-2-fluorophenyl)sulfonylazepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1S(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C13H15ClFNO4S/c14-9-5-6-12(10(15)8-9)21(19,20)16-7-3-1-2-4-11(16)13(17)18/h5-6,8,11H,1-4,7H2,(H,17,18)
InChIKeyIRNXAFQNMKKICO-UHFFFAOYSA-N
XLogP2.50
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.78
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 79034860
1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122068626
(2R)-1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122069689
1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 43361310
4-(4-chloro-2-fluorophenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 78980358
1-(3,4-difluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 43235907
2-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-2-yl]ethanol
CID 60957878
(2R,4R)-1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999468
(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid
CID 91440757
(2S)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862650
(2R)-1-(5-carboxy-2-chlorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 2100876
(2R)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862709

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)sulfonylazepane-2-carboxylic acid?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)sulfonylazepane-2-carboxylic acid (CID 64559200) is 1-(4-chloro-2-fluorophenyl)sulfonylazepane-2-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)sulfonylazepane-2-carboxylic acid?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)sulfonylazepane-2-carboxylic acid is O=C(O)C1CCCCCN1S(=O)(=O)c1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)sulfonylazepane-2-carboxylic acid?
The InChIKey is IRNXAFQNMKKICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO4S/c14-9-5-6-12(10(15)8-9)21(19,20)16-7-3-1-2-4-11(16)13(17)18/h5-6,8,11H,1-4,7H2,(H,17,18).
What are the key properties of 1-(4-chloro-2-fluorophenyl)sulfonylazepane-2-carboxylic acid?
1-(4-chloro-2-fluorophenyl)sulfonylazepane-2-carboxylic acid has a molecular weight of 335.78 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)sulfonylazepane-2-carboxylic acid is sourced from PubChem (CID 64559200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).