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

C21H33N3O3S — CID 118297941

IUPAC2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]ethanol
SMILESCCS(=O)(=O)N1CC(CCO)(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C21H33N3O3S/c1-2-28(26,27)24-15-21(16-24,10-13-25)23-11-8-18(9-12-23)22-20-14-19(20)17-6-4-3-5-7-17/h3-7,18-20,22,25H,2,8-16H2,1H3/t19?,20-/m1/s1
InChIKeyNKPUMNAEPKDNKZ-GFOWMXPYSA-N
MW407.58 g/mol
LogP1.38
Rot. Bonds8

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

2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]ethanol (PubChem CID 118297941) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]ethanol
PubChem CID118297941
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Name2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]ethanol
SMILESCCS(=O)(=O)N1CC(CCO)(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C21H33N3O3S/c1-2-28(26,27)24-15-21(16-24,10-13-25)23-11-8-18(9-12-23)22-20-14-19(20)17-6-4-3-5-7-17/h3-7,18-20,22,25H,2,8-16H2,1H3/t19?,20-/m1/s1
InChIKeyNKPUMNAEPKDNKZ-GFOWMXPYSA-N
XLogP1.38
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]ethanol with MolForge

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Related Compounds

US9994546, Example 31
CID 118292442
US10676457, Example 93
CID 118297863
US9994546, Example 71
CID 118297887
US9994546, Example 70
CID 118297892
US9994546, Example 62
CID 118297922
US9994546, Example 93
CID 129100824
US10233152, Example 39
CID 129279684
[1-(ethylsulfonyl)-3-(4-{[(1R,2S)-2-phenylcyclopropyl]amino}piperidin-1-yl)azetidin-3-yl]acetic acid bis(trifluoroacetate)
CID 118292237
N-[[(2S,3R,4S)-1-(cyclohexylmethyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]ethanesulfonamide
CID 60182455
N-[[(2R,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylethanesulfonamide
CID 60182628
N-[[(2R,3R,4S)-1-(cyclopentylmethyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]ethanesulfonamide
CID 60182714
N-[[(2S,3R,4S)-1-(cyclopentylmethyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]ethanesulfonamide
CID 60182792

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]ethanol?
The IUPAC name of 2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]ethanol (CID 118297941) is 2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]ethanol?
The canonical SMILES for 2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]ethanol is CCS(=O)(=O)N1CC(CCO)(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]ethanol?
The InChIKey is NKPUMNAEPKDNKZ-GFOWMXPYSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-2-28(26,27)24-15-21(16-24,10-13-25)23-11-8-18(9-12-23)22-20-14-19(20)17-6-4-3-5-7-17/h3-7,18-20,22,25H,2,8-16H2,1H3/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]ethanol?
2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]ethanol has a molecular weight of 407.58 g/mol, XLogP of 1.38, 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]ethanol is sourced from PubChem (CID 118297941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).