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

C20H31N3O3S — CID 118297863

IUPAC2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]ethanol
SMILESCS(=O)(=O)N1CC(CCO)(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C20H31N3O3S/c1-27(25,26)23-14-20(15-23,9-12-24)22-10-7-17(8-11-22)21-19-13-18(19)16-5-3-2-4-6-16/h2-6,17-19,21,24H,7-15H2,1H3/t18?,19-/m1/s1
InChIKeyNBGAAOKBUAFGJO-MUMRKEEXSA-N
MW393.55 g/mol
LogP0.99
Rot. Bonds7

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

2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]ethanol (PubChem CID 118297863) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is 2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]ethanol
PubChem CID118297863
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]ethanol
SMILESCS(=O)(=O)N1CC(CCO)(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C20H31N3O3S/c1-27(25,26)23-14-20(15-23,9-12-24)22-10-7-17(8-11-22)21-19-13-18(19)16-5-3-2-4-6-16/h2-6,17-19,21,24H,7-15H2,1H3/t18?,19-/m1/s1
InChIKeyNBGAAOKBUAFGJO-MUMRKEEXSA-N
XLogP0.99
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

US9994546, Example 9
CID 118292328
US9994546, Example 58
CID 118297916
US9994546, Example 92
CID 118297941
US9994546, Example 93
CID 129100824
US10233152, Example 41
CID 129279605
US10233152, Example 129
CID 129279635
US10233152, Example 122
CID 129279666
US10233152, Example 116
CID 129279756
US10233152, Example 59
CID 129279834
N-[[(2S,3S,4R)-1-(cyclopropylmethyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]methanesulfonamide
CID 54651198
[(2R,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-1-methylsulfonyl-4-[(propan-2-ylamino)methyl]-2-azetidinyl]methanol
CID 54651430
N-[[(2R,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-1-propylazetidin-2-yl]methyl]methanesulfonamide
CID 60191756

Frequently Asked Questions

What is the IUPAC name of 2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]ethanol?
The IUPAC name of 2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]ethanol (CID 118297863) is 2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]ethanol?
The canonical SMILES for 2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]ethanol is CS(=O)(=O)N1CC(CCO)(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)C1.
What is the InChIKey of 2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]ethanol?
The InChIKey is NBGAAOKBUAFGJO-MUMRKEEXSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-27(25,26)23-14-20(15-23,9-12-24)22-10-7-17(8-11-22)21-19-13-18(19)16-5-3-2-4-6-16/h2-6,17-19,21,24H,7-15H2,1H3/t18?,19-/m1/s1.
What are the key properties of 2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]ethanol?
2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]ethanol has a molecular weight of 393.55 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]ethanol is sourced from PubChem (CID 118297863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).