[2-(cyclohexylamino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate

C22H30N2O7S — CID 24687438

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)NC1CCCCC1
InChIInChI=1S/C22H30N2O7S/c25-21(23-17-4-2-1-3-5-17)15-31-22(26)16-8-10-24(11-9-16)32(27,28)18-6-7-19-20(14-18)30-13-12-29-19/h6-7,14,16-17H,1-5,8-13,15H2,(H,23,25)
InChIKeyRYMGMIWXAVMSIN-UHFFFAOYSA-N
MW466.56 g/mol
LogP1.85
Rot. Bonds6

About [2-(cyclohexylamino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate

[2-(cyclohexylamino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate (PubChem CID 24687438) has the molecular formula C22H30N2O7S and a molecular weight of 466.56 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
PubChem CID24687438
Molecular FormulaC22H30N2O7S
Molecular Weight466.56 g/mol
Exact Mass466.18
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)NC1CCCCC1
InChIInChI=1S/C22H30N2O7S/c25-21(23-17-4-2-1-3-5-17)15-31-22(26)16-8-10-24(11-9-16)32(27,28)18-6-7-19-20(14-18)30-13-12-29-19/h6-7,14,16-17H,1-5,8-13,15H2,(H,23,25)
InChIKeyRYMGMIWXAVMSIN-UHFFFAOYSA-N
XLogP1.85
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate (CID 24687438) is [2-(cyclohexylamino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate is O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
The InChIKey is RYMGMIWXAVMSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O7S/c25-21(23-17-4-2-1-3-5-17)15-31-22(26)16-8-10-24(11-9-16)32(27,28)18-6-7-19-20(14-18)30-13-12-29-19/h6-7,14,16-17H,1-5,8-13,15H2,(H,23,25).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
[2-(cyclohexylamino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 24687438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).