1-(2,5-diethoxyphenyl)sulfonyl-3-methylpiperidine

C16H25NO4S — CID 66486191

IUPAC1-(2,5-diethoxyphenyl)sulfonyl-3-methylpiperidine
SMILESCCOc1ccc(OCC)c(S(=O)(=O)N2CCCC(C)C2)c1
InChIInChI=1S/C16H25NO4S/c1-4-20-14-8-9-15(21-5-2)16(11-14)22(18,19)17-10-6-7-13(3)12-17/h8-9,11,13H,4-7,10,12H2,1-3H3
InChIKeyHPVKZKXIEYKBOW-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.90
Rot. Bonds6

About 1-(2,5-diethoxyphenyl)sulfonyl-3-methylpiperidine

1-(2,5-diethoxyphenyl)sulfonyl-3-methylpiperidine (PubChem CID 66486191) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)sulfonyl-3-methylpiperidine.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)sulfonyl-3-methylpiperidine
PubChem CID66486191
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Name1-(2,5-diethoxyphenyl)sulfonyl-3-methylpiperidine
SMILESCCOc1ccc(OCC)c(S(=O)(=O)N2CCCC(C)C2)c1
InChIInChI=1S/C16H25NO4S/c1-4-20-14-8-9-15(21-5-2)16(11-14)22(18,19)17-10-6-7-13(3)12-17/h8-9,11,13H,4-7,10,12H2,1-3H3
InChIKeyHPVKZKXIEYKBOW-UHFFFAOYSA-N
XLogP2.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperidine
CID 27211044
1-(2,5-diethoxyphenyl)sulfonyl-3,5-dimethylpiperidine
CID 91670208
(3S)-1-(2-ethoxy-5-propan-2-ylphenyl)sulfonyl-3-methylpiperidine
CID 7574254
1-(4-ethoxy-3-methylphenyl)sulfonyl-3-methylpiperidine
CID 66486200
1-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-3-methylpiperidine
CID 3191920
[1-(5-amino-2-ethoxyphenyl)sulfonylpiperidin-3-yl]methanol
CID 43663013
(3R)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 9003807
1-(2-ethoxy-5-methylphenyl)sulfonyl-4-methylpiperidine
CID 47000966
(3S)-N-[(2R)-butan-2-yl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 9003818
ethyl 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonylpiperidine-3-carboxylate
CID 3732407
(3R)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 125049728
1-(2,5-dimethoxyphenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62534672

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)sulfonyl-3-methylpiperidine?
The IUPAC name of 1-(2,5-diethoxyphenyl)sulfonyl-3-methylpiperidine (CID 66486191) is 1-(2,5-diethoxyphenyl)sulfonyl-3-methylpiperidine.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)sulfonyl-3-methylpiperidine?
The canonical SMILES for 1-(2,5-diethoxyphenyl)sulfonyl-3-methylpiperidine is CCOc1ccc(OCC)c(S(=O)(=O)N2CCCC(C)C2)c1.
What is the InChIKey of 1-(2,5-diethoxyphenyl)sulfonyl-3-methylpiperidine?
The InChIKey is HPVKZKXIEYKBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-4-20-14-8-9-15(21-5-2)16(11-14)22(18,19)17-10-6-7-13(3)12-17/h8-9,11,13H,4-7,10,12H2,1-3H3.
What are the key properties of 1-(2,5-diethoxyphenyl)sulfonyl-3-methylpiperidine?
1-(2,5-diethoxyphenyl)sulfonyl-3-methylpiperidine has a molecular weight of 327.45 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diethoxyphenyl)sulfonyl-3-methylpiperidine is sourced from PubChem (CID 66486191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).