(2-fluorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate

C20H22FNO4S — CID 2573976

IUPAC(2-fluorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCc1ccccc1F
InChIInChI=1S/C20H22FNO4S/c1-15-9-10-17(27(24,25)22-11-5-2-6-12-22)13-18(15)20(23)26-14-16-7-3-4-8-19(16)21/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3
InChIKeyRKFIWMQVSDFPEU-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.67
Rot. Bonds5

About (2-fluorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate

(2-fluorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 2573976) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
PubChem CID2573976
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Name(2-fluorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCc1ccccc1F
InChIInChI=1S/C20H22FNO4S/c1-15-9-10-17(27(24,25)22-11-5-2-6-12-22)13-18(15)20(23)26-14-16-7-3-4-8-19(16)21/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3
InChIKeyRKFIWMQVSDFPEU-UHFFFAOYSA-N
XLogP3.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (2-fluorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate (CID 2573976) is (2-fluorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (2-fluorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (2-fluorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCc1ccccc1F.
What is the InChIKey of (2-fluorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is RKFIWMQVSDFPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4S/c1-15-9-10-17(27(24,25)22-11-5-2-6-12-22)13-18(15)20(23)26-14-16-7-3-4-8-19(16)21/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3.
What are the key properties of (2-fluorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
(2-fluorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 391.46 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2573976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).