propan-2-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate

C15H20ClNO4S — CID 46668568

IUPACpropan-2-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESCC(C)OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C15H20ClNO4S/c1-11(2)21-15(18)13-10-12(6-7-14(13)16)22(19,20)17-8-4-3-5-9-17/h6-7,10-11H,3-5,8-9H2,1-2H3
InChIKeyHZOHIJHTCGXFQO-UHFFFAOYSA-N
MW345.85 g/mol
LogP3.08
Rot. Bonds4

About propan-2-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate

propan-2-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 46668568) has the molecular formula C15H20ClNO4S and a molecular weight of 345.85 g/mol. Its IUPAC name is propan-2-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
PubChem CID46668568
Molecular FormulaC15H20ClNO4S
Molecular Weight345.85 g/mol
Exact Mass345.08
IUPAC Namepropan-2-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESCC(C)OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C15H20ClNO4S/c1-11(2)21-15(18)13-10-12(6-7-14(13)16)22(19,20)17-8-4-3-5-9-17/h6-7,10-11H,3-5,8-9H2,1-2H3
InChIKeyHZOHIJHTCGXFQO-UHFFFAOYSA-N
XLogP3.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599219
[(2R)-1-amino-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 7902155
[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 26476429
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 26476427
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 25401126
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 55321654
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 55422267
methyl (2R)-2-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]propanoate
CID 41130335
(2,3,6-trimethylphenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16546311
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599155
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2652504
(4-fluorophenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2339639

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of propan-2-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate (CID 46668568) is propan-2-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for propan-2-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for propan-2-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate is CC(C)OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of propan-2-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is HZOHIJHTCGXFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4S/c1-11(2)21-15(18)13-10-12(6-7-14(13)16)22(19,20)17-8-4-3-5-9-17/h6-7,10-11H,3-5,8-9H2,1-2H3.
What are the key properties of propan-2-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
propan-2-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 345.85 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 46668568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).