(2-fluorophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate

C20H22FNO4S — CID 7881717

IUPAC(2-fluorophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)OCc2ccccc2F)cc1
InChIInChI=1S/C20H22FNO4S/c1-15-6-4-5-13-22(15)27(24,25)18-11-9-16(10-12-18)20(23)26-14-17-7-2-3-8-19(17)21/h2-3,7-12,15H,4-6,13-14H2,1H3/t15-/m1/s1
InChIKeyHQMSWGLCAARVOW-OAHLLOKOSA-N
MW391.46 g/mol
LogP3.75
Rot. Bonds5

About (2-fluorophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate

(2-fluorophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 7881717) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
PubChem CID7881717
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Name(2-fluorophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)OCc2ccccc2F)cc1
InChIInChI=1S/C20H22FNO4S/c1-15-6-4-5-13-22(15)27(24,25)18-11-9-16(10-12-18)20(23)26-14-17-7-2-3-8-19(17)21/h2-3,7-12,15H,4-6,13-14H2,1H3/t15-/m1/s1
InChIKeyHQMSWGLCAARVOW-OAHLLOKOSA-N
XLogP3.75
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 ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-fluorophenoxy)ethyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881604
methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 787656
(1-cyanoindolizin-2-yl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55492197
(5-methyl-1,2-oxazol-3-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 9061168
[2-(dimethylamino)-2-oxoethyl] 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881585
[2-oxo-2-(propan-2-ylamino)ethyl] 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881608
(4-pyrazol-1-ylphenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 75675470
[2-(2-acetylanilino)-2-oxoethyl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55322245
[2-(cyclopentylamino)-2-oxoethyl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46793806
N-(3-aminopropyl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 119408692
2-(2-acetylphenoxy)ethyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 42902941
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55322159

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of (2-fluorophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate (CID 7881717) is (2-fluorophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for (2-fluorophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for (2-fluorophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate is C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)OCc2ccccc2F)cc1.
What is the InChIKey of (2-fluorophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is HQMSWGLCAARVOW-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22FNO4S/c1-15-6-4-5-13-22(15)27(24,25)18-11-9-16(10-12-18)20(23)26-14-17-7-2-3-8-19(17)21/h2-3,7-12,15H,4-6,13-14H2,1H3/t15-/m1/s1.
What are the key properties of (2-fluorophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
(2-fluorophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 391.46 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 7881717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).