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

C21H32N2O3S — CID 129100824

IUPAC2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]cyclohexyl]azetidin-3-yl]ethanol
SMILESCS(=O)(=O)N1CC(CCO)(C2CCC(N[C@@H]3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C21H32N2O3S/c1-27(25,26)23-14-21(15-23,11-12-24)17-7-9-18(10-8-17)22-20-13-19(20)16-5-3-2-4-6-16/h2-6,17-20,22,24H,7-15H2,1H3/t17?,18?,19?,20-/m1/s1
InChIKeyYDSXOYSWFPLDGD-YSFGRKDWSA-N
MW392.57 g/mol
LogP2.33
Rot. Bonds7

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

2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]cyclohexyl]azetidin-3-yl]ethanol (PubChem CID 129100824) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is 2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]cyclohexyl]azetidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]cyclohexyl]azetidin-3-yl]ethanol
PubChem CID129100824
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Name2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]cyclohexyl]azetidin-3-yl]ethanol
SMILESCS(=O)(=O)N1CC(CCO)(C2CCC(N[C@@H]3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C21H32N2O3S/c1-27(25,26)23-14-21(15-23,11-12-24)17-7-9-18(10-8-17)22-20-13-19(20)16-5-3-2-4-6-16/h2-6,17-20,22,24H,7-15H2,1H3/t17?,18?,19?,20-/m1/s1
InChIKeyYDSXOYSWFPLDGD-YSFGRKDWSA-N
XLogP2.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10676457, Example 93
CID 118297863
US9994546, Example 92
CID 118297941
N-[[(2S,3S,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide
CID 54651504
N-[[(2S,3R,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide
CID 54651506
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)-4-(ethylaminomethyl)-3-[4-(4-fluorophenyl)phenyl]-1-methylsulfonyl-2-azetidinyl]methanol
CID 54651199
[(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-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide
CID 54651505
N-[[(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide
CID 54651507
N-[[(2R,3R,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide
CID 54651508
[(2R,3R,4S)-4-(ethylaminomethyl)-3-[4-(4-fluorophenyl)phenyl]-1-methylsulfonylazetidin-2-yl]methanol
CID 71759607
N-[[(2R,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide
CID 54651663

Frequently Asked Questions

What is the IUPAC name of 2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]cyclohexyl]azetidin-3-yl]ethanol?
The IUPAC name of 2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]cyclohexyl]azetidin-3-yl]ethanol (CID 129100824) is 2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]cyclohexyl]azetidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]cyclohexyl]azetidin-3-yl]ethanol?
The canonical SMILES for 2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]cyclohexyl]azetidin-3-yl]ethanol is CS(=O)(=O)N1CC(CCO)(C2CCC(N[C@@H]3CC3c3ccccc3)CC2)C1.
What is the InChIKey of 2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]cyclohexyl]azetidin-3-yl]ethanol?
The InChIKey is YDSXOYSWFPLDGD-YSFGRKDWSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-27(25,26)23-14-21(15-23,11-12-24)17-7-9-18(10-8-17)22-20-13-19(20)16-5-3-2-4-6-16/h2-6,17-20,22,24H,7-15H2,1H3/t17?,18?,19?,20-/m1/s1.
What are the key properties of 2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]cyclohexyl]azetidin-3-yl]ethanol?
2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]cyclohexyl]azetidin-3-yl]ethanol has a molecular weight of 392.57 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]cyclohexyl]azetidin-3-yl]ethanol is sourced from PubChem (CID 129100824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).