1-(2,3-difluoro-4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid

C19H19F2NO4S — CID 126836921

IUPAC1-(2,3-difluoro-4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c(F)c1F
InChIInChI=1S/C19H19F2NO4S/c1-13-7-8-15(17(21)16(13)20)27(25,26)22-11-9-19(10-12-22,18(23)24)14-5-3-2-4-6-14/h2-8H,9-12H2,1H3,(H,23,24)
InChIKeyCGHWLKFBOXTTOI-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.08
Rot. Bonds4

About 1-(2,3-difluoro-4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid

1-(2,3-difluoro-4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid (PubChem CID 126836921) has the molecular formula C19H19F2NO4S and a molecular weight of 395.43 g/mol. Its IUPAC name is 1-(2,3-difluoro-4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-difluoro-4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid
PubChem CID126836921
Molecular FormulaC19H19F2NO4S
Molecular Weight395.43 g/mol
Exact Mass395.10
IUPAC Name1-(2,3-difluoro-4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c(F)c1F
InChIInChI=1S/C19H19F2NO4S/c1-13-7-8-15(17(21)16(13)20)27(25,26)22-11-9-19(10-12-22,18(23)24)14-5-3-2-4-6-14/h2-8H,9-12H2,1H3,(H,23,24)
InChIKeyCGHWLKFBOXTTOI-UHFFFAOYSA-N
XLogP3.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluoro-4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2,3-difluoro-4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid (CID 126836921) is 1-(2,3-difluoro-4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2,3-difluoro-4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2,3-difluoro-4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c(F)c1F.
What is the InChIKey of 1-(2,3-difluoro-4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is CGHWLKFBOXTTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO4S/c1-13-7-8-15(17(21)16(13)20)27(25,26)22-11-9-19(10-12-22,18(23)24)14-5-3-2-4-6-14/h2-8H,9-12H2,1H3,(H,23,24).
What are the key properties of 1-(2,3-difluoro-4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid?
1-(2,3-difluoro-4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 395.43 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluoro-4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 126836921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).