(2-fluorophenyl)methyl 3-piperidin-1-ylsulfonylbenzoate

C19H20FNO4S — CID 2358124

IUPAC(2-fluorophenyl)methyl 3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1ccccc1F)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C19H20FNO4S/c20-18-10-3-2-7-16(18)14-25-19(22)15-8-6-9-17(13-15)26(23,24)21-11-4-1-5-12-21/h2-3,6-10,13H,1,4-5,11-12,14H2
InChIKeyQKKOWLSYFXOHQV-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.36
Rot. Bonds5

About (2-fluorophenyl)methyl 3-piperidin-1-ylsulfonylbenzoate

(2-fluorophenyl)methyl 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2358124) has the molecular formula C19H20FNO4S and a molecular weight of 377.44 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 3-piperidin-1-ylsulfonylbenzoate
PubChem CID2358124
Molecular FormulaC19H20FNO4S
Molecular Weight377.44 g/mol
Exact Mass377.11
IUPAC Name(2-fluorophenyl)methyl 3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1ccccc1F)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C19H20FNO4S/c20-18-10-3-2-7-16(18)14-25-19(22)15-8-6-9-17(13-15)26(23,24)21-11-4-1-5-12-21/h2-3,6-10,13H,1,4-5,11-12,14H2
InChIKeyQKKOWLSYFXOHQV-UHFFFAOYSA-N
XLogP3.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-fluorophenyl)methyl 3-piperidin-1-ylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2346486
[2-(Benzylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2363961
(2-Cyanophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2640668
(4-Methoxycarbonylphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 16290446
Ethyl 4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoate
CID 23605217
3-(Morpholine-4-sulfonyl)-benzoic acid 2-oxo-2-phenyl-ethyl ester
CID 1124162
2-Fluoro-5-[(4-methylpiperidin-1-yl)sulfonyl]benzoic acid
CID 3235624
2-Fluoro-5-(piperidine-1-sulfonyl)benzoic acid
CID 3245251
Phenacyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 1117953
1-(4-(Ethoxycarbonyl)benzenesulfonyl)piperidine-4-carboxylic acid
CID 2405280
3-(Piperidine-1-sulfonyl)benzoic acid
CID 767889
1-(4-Ethoxycarbonyl-benzenesulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 651852

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (2-fluorophenyl)methyl 3-piperidin-1-ylsulfonylbenzoate (CID 2358124) is (2-fluorophenyl)methyl 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (2-fluorophenyl)methyl 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (2-fluorophenyl)methyl 3-piperidin-1-ylsulfonylbenzoate is O=C(OCc1ccccc1F)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of (2-fluorophenyl)methyl 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is QKKOWLSYFXOHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4S/c20-18-10-3-2-7-16(18)14-25-19(22)15-8-6-9-17(13-15)26(23,24)21-11-4-1-5-12-21/h2-3,6-10,13H,1,4-5,11-12,14H2.
What are the key properties of (2-fluorophenyl)methyl 3-piperidin-1-ylsulfonylbenzoate?
(2-fluorophenyl)methyl 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 377.44 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2358124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).