2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N-methylacetamide

C22H34N4O3S — CID 118297887

IUPAC2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N-methylacetamide
SMILESCCS(=O)(=O)N1CC(CC(=O)NC)(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C22H34N4O3S/c1-3-30(28,29)26-15-22(16-26,14-21(27)23-2)25-11-9-18(10-12-25)24-20-13-19(20)17-7-5-4-6-8-17/h4-8,18-20,24H,3,9-16H2,1-2H3,(H,23,27)/t19?,20-/m1/s1
InChIKeyFHJDCJOIHQMOKO-GFOWMXPYSA-N
MW434.61 g/mol
LogP1.14
Rot. Bonds8

About 2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N-methylacetamide

2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N-methylacetamide (PubChem CID 118297887) has the molecular formula C22H34N4O3S and a molecular weight of 434.61 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N-methylacetamide
PubChem CID118297887
Molecular FormulaC22H34N4O3S
Molecular Weight434.61 g/mol
Exact Mass434.24
IUPAC Name2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N-methylacetamide
SMILESCCS(=O)(=O)N1CC(CC(=O)NC)(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C22H34N4O3S/c1-3-30(28,29)26-15-22(16-26,14-21(27)23-2)25-11-9-18(10-12-25)24-20-13-19(20)17-7-5-4-6-8-17/h4-8,18-20,24H,3,9-16H2,1-2H3,(H,23,27)/t19?,20-/m1/s1
InChIKeyFHJDCJOIHQMOKO-GFOWMXPYSA-N
XLogP1.14
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N-methylacetamide?
The IUPAC name of 2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N-methylacetamide (CID 118297887) is 2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N-methylacetamide is CCS(=O)(=O)N1CC(CC(=O)NC)(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)C1.
What is the InChIKey of 2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N-methylacetamide?
The InChIKey is FHJDCJOIHQMOKO-GFOWMXPYSA-N. The full InChI is InChI=1S/C22H34N4O3S/c1-3-30(28,29)26-15-22(16-26,14-21(27)23-2)25-11-9-18(10-12-25)24-20-13-19(20)17-7-5-4-6-8-17/h4-8,18-20,24H,3,9-16H2,1-2H3,(H,23,27)/t19?,20-/m1/s1.
What are the key properties of 2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N-methylacetamide?
2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N-methylacetamide has a molecular weight of 434.61 g/mol, XLogP of 1.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 118297887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).