2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate

C20H23NO4S — CID 55334950

IUPAC2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCCc1ccccc1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H23NO4S/c22-20(25-15-12-17-8-3-1-4-9-17)18-10-7-11-19(16-18)26(23,24)21-13-5-2-6-14-21/h1,3-4,7-11,16H,2,5-6,12-15H2
InChIKeyMJPARPWURFKONV-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.26
Rot. Bonds6

About 2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate

2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 55334950) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate
PubChem CID55334950
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCCc1ccccc1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H23NO4S/c22-20(25-15-12-17-8-3-1-4-9-17)18-10-7-11-19(16-18)26(23,24)21-13-5-2-6-14-21/h1,3-4,7-11,16H,2,5-6,12-15H2
InChIKeyMJPARPWURFKONV-UHFFFAOYSA-N
XLogP3.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenylethyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 1124170
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4782972
phenyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3927953
2-(4-ethoxyphenoxy)ethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7699653
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
(3-chlorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7699907
2-phenylethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 17460667
2-(4-methoxyphenyl)ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 2662298
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511002
(3,4-dichlorophenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 4593615
[2-(ethylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511017
N-[2-(2-phenylethoxy)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55675150

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of 2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate (CID 55334950) is 2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for 2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate is O=C(OCCc1ccccc1)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is MJPARPWURFKONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c22-20(25-15-12-17-8-3-1-4-9-17)18-10-7-11-19(16-18)26(23,24)21-13-5-2-6-14-21/h1,3-4,7-11,16H,2,5-6,12-15H2.
What are the key properties of 2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate?
2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 373.47 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 55334950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).