1-(1,3-dihydroisoindol-2-ylsulfonyl)-5,5-difluoropiperidine-3-carboxylic acid

C14H16F2N2O4S — CID 167813543

IUPAC1-(1,3-dihydroisoindol-2-ylsulfonyl)-5,5-difluoropiperidine-3-carboxylic acid
SMILESO=C(O)C1CN(S(=O)(=O)N2Cc3ccccc3C2)CC(F)(F)C1
InChIInChI=1S/C14H16F2N2O4S/c15-14(16)5-12(13(19)20)8-18(9-14)23(21,22)17-6-10-3-1-2-4-11(10)7-17/h1-4,12H,5-9H2,(H,19,20)
InChIKeyXDHVNRTVGUMYNU-UHFFFAOYSA-N
MW346.36 g/mol
LogP1.29
Rot. Bonds3

About 1-(1,3-dihydroisoindol-2-ylsulfonyl)-5,5-difluoropiperidine-3-carboxylic acid

1-(1,3-dihydroisoindol-2-ylsulfonyl)-5,5-difluoropiperidine-3-carboxylic acid (PubChem CID 167813543) has the molecular formula C14H16F2N2O4S and a molecular weight of 346.36 g/mol. Its IUPAC name is 1-(1,3-dihydroisoindol-2-ylsulfonyl)-5,5-difluoropiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-dihydroisoindol-2-ylsulfonyl)-5,5-difluoropiperidine-3-carboxylic acid
PubChem CID167813543
Molecular FormulaC14H16F2N2O4S
Molecular Weight346.36 g/mol
Exact Mass346.08
IUPAC Name1-(1,3-dihydroisoindol-2-ylsulfonyl)-5,5-difluoropiperidine-3-carboxylic acid
SMILESO=C(O)C1CN(S(=O)(=O)N2Cc3ccccc3C2)CC(F)(F)C1
InChIInChI=1S/C14H16F2N2O4S/c15-14(16)5-12(13(19)20)8-18(9-14)23(21,22)17-6-10-3-1-2-4-11(10)7-17/h1-4,12H,5-9H2,(H,19,20)
InChIKeyXDHVNRTVGUMYNU-UHFFFAOYSA-N
XLogP1.29
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroisoindol-2-ylsulfonyl)-5,5-difluoropiperidine-3-carboxylic acid?
The IUPAC name of 1-(1,3-dihydroisoindol-2-ylsulfonyl)-5,5-difluoropiperidine-3-carboxylic acid (CID 167813543) is 1-(1,3-dihydroisoindol-2-ylsulfonyl)-5,5-difluoropiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,3-dihydroisoindol-2-ylsulfonyl)-5,5-difluoropiperidine-3-carboxylic acid?
The canonical SMILES for 1-(1,3-dihydroisoindol-2-ylsulfonyl)-5,5-difluoropiperidine-3-carboxylic acid is O=C(O)C1CN(S(=O)(=O)N2Cc3ccccc3C2)CC(F)(F)C1.
What is the InChIKey of 1-(1,3-dihydroisoindol-2-ylsulfonyl)-5,5-difluoropiperidine-3-carboxylic acid?
The InChIKey is XDHVNRTVGUMYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O4S/c15-14(16)5-12(13(19)20)8-18(9-14)23(21,22)17-6-10-3-1-2-4-11(10)7-17/h1-4,12H,5-9H2,(H,19,20).
What are the key properties of 1-(1,3-dihydroisoindol-2-ylsulfonyl)-5,5-difluoropiperidine-3-carboxylic acid?
1-(1,3-dihydroisoindol-2-ylsulfonyl)-5,5-difluoropiperidine-3-carboxylic acid has a molecular weight of 346.36 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroisoindol-2-ylsulfonyl)-5,5-difluoropiperidine-3-carboxylic acid is sourced from PubChem (CID 167813543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).