(5-cyano-2-fluorophenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate

C21H21FN2O4S — CID 55479840

IUPAC(5-cyano-2-fluorophenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCCCN1S(=O)(=O)c1ccc(C(=O)OCc2cc(C#N)ccc2F)cc1
InChIInChI=1S/C21H21FN2O4S/c1-15-4-2-3-11-24(15)29(26,27)19-8-6-17(7-9-19)21(25)28-14-18-12-16(13-23)5-10-20(18)22/h5-10,12,15H,2-4,11,14H2,1H3
InChIKeyUCGBSVXYOSNQOB-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.62
Rot. Bonds5

About (5-cyano-2-fluorophenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate

(5-cyano-2-fluorophenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 55479840) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is (5-cyano-2-fluorophenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(5-cyano-2-fluorophenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID55479840
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name(5-cyano-2-fluorophenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCCCN1S(=O)(=O)c1ccc(C(=O)OCc2cc(C#N)ccc2F)cc1
InChIInChI=1S/C21H21FN2O4S/c1-15-4-2-3-11-24(15)29(26,27)19-8-6-17(7-9-19)21(25)28-14-18-12-16(13-23)5-10-20(18)22/h5-10,12,15H,2-4,11,14H2,1H3
InChIKeyUCGBSVXYOSNQOB-UHFFFAOYSA-N
XLogP3.62
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-cyano-2-fluorophenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of (5-cyano-2-fluorophenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate (CID 55479840) is (5-cyano-2-fluorophenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (5-cyano-2-fluorophenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for (5-cyano-2-fluorophenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate is CC1CCCCN1S(=O)(=O)c1ccc(C(=O)OCc2cc(C#N)ccc2F)cc1.
What is the InChIKey of (5-cyano-2-fluorophenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is UCGBSVXYOSNQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c1-15-4-2-3-11-24(15)29(26,27)19-8-6-17(7-9-19)21(25)28-14-18-12-16(13-23)5-10-20(18)22/h5-10,12,15H,2-4,11,14H2,1H3.
What are the key properties of (5-cyano-2-fluorophenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate?
(5-cyano-2-fluorophenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 416.47 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-2-fluorophenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 55479840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).