methyl 1-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylmethyl]cyclohexane-1-carboxylate

C15H28N2O5S — CID 126810607

IUPACmethyl 1-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylmethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CS(=O)(=O)N2CCN(CCO)CC2)CCCCC1
InChIInChI=1S/C15H28N2O5S/c1-22-14(19)15(5-3-2-4-6-15)13-23(20,21)17-9-7-16(8-10-17)11-12-18/h18H,2-13H2,1H3
InChIKeyDTJWDQWBCLBPHS-UHFFFAOYSA-N
MW348.47 g/mol
LogP0.05
Rot. Bonds6

About methyl 1-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylmethyl]cyclohexane-1-carboxylate

methyl 1-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylmethyl]cyclohexane-1-carboxylate (PubChem CID 126810607) has the molecular formula C15H28N2O5S and a molecular weight of 348.47 g/mol. Its IUPAC name is methyl 1-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylmethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylmethyl]cyclohexane-1-carboxylate
PubChem CID126810607
Molecular FormulaC15H28N2O5S
Molecular Weight348.47 g/mol
Exact Mass348.17
IUPAC Namemethyl 1-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylmethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CS(=O)(=O)N2CCN(CCO)CC2)CCCCC1
InChIInChI=1S/C15H28N2O5S/c1-22-14(19)15(5-3-2-4-6-15)13-23(20,21)17-9-7-16(8-10-17)11-12-18/h18H,2-13H2,1H3
InChIKeyDTJWDQWBCLBPHS-UHFFFAOYSA-N
XLogP0.05
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylmethyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylmethyl]cyclohexane-1-carboxylate (CID 126810607) is methyl 1-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylmethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylmethyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylmethyl]cyclohexane-1-carboxylate is COC(=O)C1(CS(=O)(=O)N2CCN(CCO)CC2)CCCCC1.
What is the InChIKey of methyl 1-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylmethyl]cyclohexane-1-carboxylate?
The InChIKey is DTJWDQWBCLBPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O5S/c1-22-14(19)15(5-3-2-4-6-15)13-23(20,21)17-9-7-16(8-10-17)11-12-18/h18H,2-13H2,1H3.
What are the key properties of methyl 1-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylmethyl]cyclohexane-1-carboxylate?
methyl 1-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylmethyl]cyclohexane-1-carboxylate has a molecular weight of 348.47 g/mol, XLogP of 0.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylmethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 126810607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).