ethane;1-ethylsulfonyl-4-methylpiperidine;4-methyl-1-methylsulfonylpiperidine

C19H44N2O4S2 — CID 144647019

IUPACethane;1-ethylsulfonyl-4-methylpiperidine;4-methyl-1-methylsulfonylpiperidine
SMILESCC.CC.CC1CCN(S(C)(=O)=O)CC1.CCS(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C8H17NO2S.C7H15NO2S.2C2H6/c1-3-12(10,11)9-6-4-8(2)5-7-9;1-7-3-5-8(6-4-7)11(2,9)10;2*1-2/h8H,3-7H2,1-2H3;7H,3-6H2,1-2H3;2*1-2H3
InChIKeySMRKMOCQXGTMLE-UHFFFAOYSA-N
MW428.71 g/mol
LogP3.80
Rot. Bonds3

About ethane;1-ethylsulfonyl-4-methylpiperidine;4-methyl-1-methylsulfonylpiperidine

ethane;1-ethylsulfonyl-4-methylpiperidine;4-methyl-1-methylsulfonylpiperidine (PubChem CID 144647019) has the molecular formula C19H44N2O4S2 and a molecular weight of 428.71 g/mol. Its IUPAC name is ethane;1-ethylsulfonyl-4-methylpiperidine;4-methyl-1-methylsulfonylpiperidine.

Molecular Properties

Compound Nameethane;1-ethylsulfonyl-4-methylpiperidine;4-methyl-1-methylsulfonylpiperidine
PubChem CID144647019
Molecular FormulaC19H44N2O4S2
Molecular Weight428.71 g/mol
Exact Mass428.27
IUPAC Nameethane;1-ethylsulfonyl-4-methylpiperidine;4-methyl-1-methylsulfonylpiperidine
SMILESCC.CC.CC1CCN(S(C)(=O)=O)CC1.CCS(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C8H17NO2S.C7H15NO2S.2C2H6/c1-3-12(10,11)9-6-4-8(2)5-7-9;1-7-3-5-8(6-4-7)11(2,9)10;2*1-2/h8H,3-7H2,1-2H3;7H,3-6H2,1-2H3;2*1-2H3
InChIKeySMRKMOCQXGTMLE-UHFFFAOYSA-N
XLogP3.80
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.71
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethylsulfonyl-4-methylpiperidine;4-methyl-1-methylsulfonylpiperidine?
The IUPAC name of ethane;1-ethylsulfonyl-4-methylpiperidine;4-methyl-1-methylsulfonylpiperidine (CID 144647019) is ethane;1-ethylsulfonyl-4-methylpiperidine;4-methyl-1-methylsulfonylpiperidine.
What is the SMILES notation for ethane;1-ethylsulfonyl-4-methylpiperidine;4-methyl-1-methylsulfonylpiperidine?
The canonical SMILES for ethane;1-ethylsulfonyl-4-methylpiperidine;4-methyl-1-methylsulfonylpiperidine is CC.CC.CC1CCN(S(C)(=O)=O)CC1.CCS(=O)(=O)N1CCC(C)CC1.
What is the InChIKey of ethane;1-ethylsulfonyl-4-methylpiperidine;4-methyl-1-methylsulfonylpiperidine?
The InChIKey is SMRKMOCQXGTMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S.C7H15NO2S.2C2H6/c1-3-12(10,11)9-6-4-8(2)5-7-9;1-7-3-5-8(6-4-7)11(2,9)10;2*1-2/h8H,3-7H2,1-2H3;7H,3-6H2,1-2H3;2*1-2H3.
What are the key properties of ethane;1-ethylsulfonyl-4-methylpiperidine;4-methyl-1-methylsulfonylpiperidine?
ethane;1-ethylsulfonyl-4-methylpiperidine;4-methyl-1-methylsulfonylpiperidine has a molecular weight of 428.71 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethylsulfonyl-4-methylpiperidine;4-methyl-1-methylsulfonylpiperidine is sourced from PubChem (CID 144647019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).