N-[3-[(1R,5S)-6-ethyl-3-(2-hydroxy-3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

C23H30N2O3S — CID 57401866

IUPACN-[3-[(1R,5S)-6-ethyl-3-(2-hydroxy-3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILESCCC1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CC(O)Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C23H30N2O3S/c1-3-23(18-10-7-11-19(13-18)24-29(2,27)28)21-15-25(16-22(21)23)14-20(26)12-17-8-5-4-6-9-17/h4-11,13,20-22,24,26H,3,12,14-16H2,1-2H3/t20?,21-,22+,23?
InChIKeyZSRFWYCYTFVYTH-XXXUMOOBSA-N
MW414.57 g/mol
LogP2.87
Rot. Bonds8

About N-[3-[(1R,5S)-6-ethyl-3-(2-hydroxy-3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

N-[3-[(1R,5S)-6-ethyl-3-(2-hydroxy-3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (PubChem CID 57401866) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is N-[3-[(1R,5S)-6-ethyl-3-(2-hydroxy-3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1R,5S)-6-ethyl-3-(2-hydroxy-3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
PubChem CID57401866
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC NameN-[3-[(1R,5S)-6-ethyl-3-(2-hydroxy-3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILESCCC1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CC(O)Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C23H30N2O3S/c1-3-23(18-10-7-11-19(13-18)24-29(2,27)28)21-15-25(16-22(21)23)14-20(26)12-17-8-5-4-6-9-17/h4-11,13,20-22,24,26H,3,12,14-16H2,1-2H3/t20?,21-,22+,23?
InChIKeyZSRFWYCYTFVYTH-XXXUMOOBSA-N
XLogP2.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,5S)-6-ethyl-3-(2-hydroxy-3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(1R,5S)-6-ethyl-3-(2-hydroxy-3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (CID 57401866) is N-[3-[(1R,5S)-6-ethyl-3-(2-hydroxy-3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(1R,5S)-6-ethyl-3-(2-hydroxy-3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(1R,5S)-6-ethyl-3-(2-hydroxy-3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is CCC1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CC(O)Cc3ccccc3)C[C@@H]21.
What is the InChIKey of N-[3-[(1R,5S)-6-ethyl-3-(2-hydroxy-3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The InChIKey is ZSRFWYCYTFVYTH-XXXUMOOBSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-3-23(18-10-7-11-19(13-18)24-29(2,27)28)21-15-25(16-22(21)23)14-20(26)12-17-8-5-4-6-9-17/h4-11,13,20-22,24,26H,3,12,14-16H2,1-2H3/t20?,21-,22+,23?.
What are the key properties of N-[3-[(1R,5S)-6-ethyl-3-(2-hydroxy-3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
N-[3-[(1R,5S)-6-ethyl-3-(2-hydroxy-3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide has a molecular weight of 414.57 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,5S)-6-ethyl-3-(2-hydroxy-3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 57401866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).