[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate

C22H32N2O5S — CID 4801125

IUPAC[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCC1CCCC(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)C1C
InChIInChI=1S/C22H32N2O5S/c1-16-8-6-11-20(17(16)2)23-21(25)15-29-22(26)18-9-7-10-19(14-18)30(27,28)24-12-4-3-5-13-24/h7,9-10,14,16-17,20H,3-6,8,11-13,15H2,1-2H3,(H,23,25)
InChIKeyRXRYRPFYOSLBSI-UHFFFAOYSA-N
MW436.57 g/mol
LogP2.96
Rot. Bonds6

About [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 4801125) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
PubChem CID4801125
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCC1CCCC(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)C1C
InChIInChI=1S/C22H32N2O5S/c1-16-8-6-11-20(17(16)2)23-21(25)15-29-22(26)18-9-7-10-19(14-18)30(27,28)24-12-4-3-5-13-24/h7,9-10,14,16-17,20H,3-6,8,11-13,15H2,1-2H3,(H,23,25)
InChIKeyRXRYRPFYOSLBSI-UHFFFAOYSA-N
XLogP2.96
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate (CID 4801125) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate is CC1CCCC(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)C1C.
What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is RXRYRPFYOSLBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5S/c1-16-8-6-11-20(17(16)2)23-21(25)15-29-22(26)18-9-7-10-19(14-18)30(27,28)24-12-4-3-5-13-24/h7,9-10,14,16-17,20H,3-6,8,11-13,15H2,1-2H3,(H,23,25).
What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 436.57 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 4801125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).