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

C22H28N2O2S — CID 56673522

IUPACN-[3-[(1R,5S)-6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILESCC1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CCCc3ccccc3)C[C@@H]21
InChIInChI=1S/C22H28N2O2S/c1-22(18-11-6-12-19(14-18)23-27(2,25)26)20-15-24(16-21(20)22)13-7-10-17-8-4-3-5-9-17/h3-6,8-9,11-12,14,20-21,23H,7,10,13,15-16H2,1-2H3/t20-,21+,22?
InChIKeyINWIOXGUKUPWQZ-CBQGHPETSA-N
MW384.55 g/mol
LogP3.51
Rot. Bonds7

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

N-[3-[(1R,5S)-6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (PubChem CID 56673522) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is N-[3-[(1R,5S)-6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1R,5S)-6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
PubChem CID56673522
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC NameN-[3-[(1R,5S)-6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILESCC1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CCCc3ccccc3)C[C@@H]21
InChIInChI=1S/C22H28N2O2S/c1-22(18-11-6-12-19(14-18)23-27(2,25)26)20-15-24(16-21(20)22)13-7-10-17-8-4-3-5-9-17/h3-6,8-9,11-12,14,20-21,23H,7,10,13,15-16H2,1-2H3/t20-,21+,22?
InChIKeyINWIOXGUKUPWQZ-CBQGHPETSA-N
XLogP3.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,5S)-6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(1R,5S)-6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (CID 56673522) is N-[3-[(1R,5S)-6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(1R,5S)-6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(1R,5S)-6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is CC1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CCCc3ccccc3)C[C@@H]21.
What is the InChIKey of N-[3-[(1R,5S)-6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The InChIKey is INWIOXGUKUPWQZ-CBQGHPETSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-22(18-11-6-12-19(14-18)23-27(2,25)26)20-15-24(16-21(20)22)13-7-10-17-8-4-3-5-9-17/h3-6,8-9,11-12,14,20-21,23H,7,10,13,15-16H2,1-2H3/t20-,21+,22?.
What are the key properties of N-[3-[(1R,5S)-6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
N-[3-[(1R,5S)-6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide has a molecular weight of 384.55 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,5S)-6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 56673522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).