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

C23H30N2O2S — CID 57401909

IUPACN-[3-[(1S,5R)-6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(C2(C)[C@@H]3CN(CCCc4ccccc4)C[C@@H]32)c1
InChIInChI=1S/C23H30N2O2S/c1-3-28(26,27)24-20-13-7-12-19(15-20)23(2)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?
InChIKeyKJTJLNALBNNIGO-AIZNXBIQSA-N
MW398.57 g/mol
LogP3.90
Rot. Bonds8

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

N-[3-[(1S,5R)-6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]ethanesulfonamide (PubChem CID 57401909) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is N-[3-[(1S,5R)-6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1S,5R)-6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]ethanesulfonamide
PubChem CID57401909
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC NameN-[3-[(1S,5R)-6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(C2(C)[C@@H]3CN(CCCc4ccccc4)C[C@@H]32)c1
InChIInChI=1S/C23H30N2O2S/c1-3-28(26,27)24-20-13-7-12-19(15-20)23(2)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?
InChIKeyKJTJLNALBNNIGO-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-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[3-[(1S,5R)-6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]ethanesulfonamide (CID 57401909) is N-[3-[(1S,5R)-6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[(1S,5R)-6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[(1S,5R)-6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(C2(C)[C@@H]3CN(CCCc4ccccc4)C[C@@H]32)c1.
What is the InChIKey of N-[3-[(1S,5R)-6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]ethanesulfonamide?
The InChIKey is KJTJLNALBNNIGO-AIZNXBIQSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-3-28(26,27)24-20-13-7-12-19(15-20)23(2)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-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]ethanesulfonamide?
N-[3-[(1S,5R)-6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]ethanesulfonamide 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-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 57401909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).