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

C23H30N2O2S — CID 57394909

IUPACN-[3-[(1S,5R)-6-ethyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILESCCC1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CCCc3ccccc3)C[C@@H]21
InChIInChI=1S/C23H30N2O2S/c1-3-23(19-12-7-13-20(15-19)24-28(2,26)27)21-16-25(17-22(21)23)14-8-11-18-9-5-4-6-10-18/h4-7,9-10,12-13,15,21-22,24H,3,8,11,14,16-17H2,1-2H3/t21-,22+,23?
InChIKeyBSOTYAHQLJCMHG-AIZNXBIQSA-N
MW398.57 g/mol
LogP3.90
Rot. Bonds8

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

N-[3-[(1S,5R)-6-ethyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (PubChem CID 57394909) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is N-[3-[(1S,5R)-6-ethyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1S,5R)-6-ethyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
PubChem CID57394909
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC NameN-[3-[(1S,5R)-6-ethyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILESCCC1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CCCc3ccccc3)C[C@@H]21
InChIInChI=1S/C23H30N2O2S/c1-3-23(19-12-7-13-20(15-19)24-28(2,26)27)21-16-25(17-22(21)23)14-8-11-18-9-5-4-6-10-18/h4-7,9-10,12-13,15,21-22,24H,3,8,11,14,16-17H2,1-2H3/t21-,22+,23?
InChIKeyBSOTYAHQLJCMHG-AIZNXBIQSA-N
XLogP3.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,5R)-6-ethyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(1S,5R)-6-ethyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (CID 57394909) is N-[3-[(1S,5R)-6-ethyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(1S,5R)-6-ethyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(1S,5R)-6-ethyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is CCC1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CCCc3ccccc3)C[C@@H]21.
What is the InChIKey of N-[3-[(1S,5R)-6-ethyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The InChIKey is BSOTYAHQLJCMHG-AIZNXBIQSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-3-23(19-12-7-13-20(15-19)24-28(2,26)27)21-16-25(17-22(21)23)14-8-11-18-9-5-4-6-10-18/h4-7,9-10,12-13,15,21-22,24H,3,8,11,14,16-17H2,1-2H3/t21-,22+,23?.
What are the key properties of N-[3-[(1S,5R)-6-ethyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
N-[3-[(1S,5R)-6-ethyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide has a molecular weight of 398.57 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S,5R)-6-ethyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 57394909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).