2-phenylethyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate

C20H22ClNO4S — CID 1124170

IUPAC2-phenylethyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCCc1ccccc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C20H22ClNO4S/c21-19-10-9-17(27(24,25)22-12-5-2-6-13-22)15-18(19)20(23)26-14-11-16-7-3-1-4-8-16/h1,3-4,7-10,15H,2,5-6,11-14H2
InChIKeyQGGLQKPMXWYAOD-UHFFFAOYSA-N
MW407.92 g/mol
LogP3.91
Rot. Bonds6

About 2-phenylethyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate

2-phenylethyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 1124170) has the molecular formula C20H22ClNO4S and a molecular weight of 407.92 g/mol. Its IUPAC name is 2-phenylethyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-phenylethyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
PubChem CID1124170
Molecular FormulaC20H22ClNO4S
Molecular Weight407.92 g/mol
Exact Mass407.10
IUPAC Name2-phenylethyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCCc1ccccc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C20H22ClNO4S/c21-19-10-9-17(27(24,25)22-12-5-2-6-13-22)15-18(19)20(23)26-14-11-16-7-3-1-4-8-16/h1,3-4,7-10,15H,2,5-6,11-14H2
InChIKeyQGGLQKPMXWYAOD-UHFFFAOYSA-N
XLogP3.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenylethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 1081914
2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate
CID 55334950
2-chloro-N-(2-phenylethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26534993
(2-oxo-2-piperidin-1-ylethyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2347384
2-(4-methoxyphenyl)ethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 2662285
5-(azepan-1-ylsulfonyl)-2-chloro-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 92882514
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599269
naphthalen-1-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2370556
(2,4-dichlorophenyl)methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 4309442
[2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2689482
propan-2-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 46668568
[2-(benzylamino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 2123256

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of 2-phenylethyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate (CID 1124170) is 2-phenylethyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 2-phenylethyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for 2-phenylethyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate is O=C(OCCc1ccccc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of 2-phenylethyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is QGGLQKPMXWYAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4S/c21-19-10-9-17(27(24,25)22-12-5-2-6-13-22)15-18(19)20(23)26-14-11-16-7-3-1-4-8-16/h1,3-4,7-10,15H,2,5-6,11-14H2.
What are the key properties of 2-phenylethyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
2-phenylethyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 407.92 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 1124170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).