N-[3-[(1R,5S)-6-ethenyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide

C26H30N2O3S — CID 118102420

IUPACN-[3-[(1R,5S)-6-ethenyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide
SMILESC=CC1(c2cccc(NS(=O)(=O)C3CC3)c2)[C@@H]2CN(CC3(O)Cc4ccccc4C3)C[C@@H]21
InChIInChI=1S/C26H30N2O3S/c1-2-26(20-8-5-9-21(12-20)27-32(30,31)22-10-11-22)23-15-28(16-24(23)26)17-25(29)13-18-6-3-4-7-19(18)14-25/h2-9,12,22-24,27,29H,1,10-11,13-17H2/t23-,24+,26?
InChIKeyJUNNPHVRBBNBHU-MAOIWGCQSA-N
MW450.60 g/mol
LogP3.11
Rot. Bonds7

About N-[3-[(1R,5S)-6-ethenyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide

N-[3-[(1R,5S)-6-ethenyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide (PubChem CID 118102420) has the molecular formula C26H30N2O3S and a molecular weight of 450.60 g/mol. Its IUPAC name is N-[3-[(1R,5S)-6-ethenyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1R,5S)-6-ethenyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide
PubChem CID118102420
Molecular FormulaC26H30N2O3S
Molecular Weight450.60 g/mol
Exact Mass450.20
IUPAC NameN-[3-[(1R,5S)-6-ethenyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide
SMILESC=CC1(c2cccc(NS(=O)(=O)C3CC3)c2)[C@@H]2CN(CC3(O)Cc4ccccc4C3)C[C@@H]21
InChIInChI=1S/C26H30N2O3S/c1-2-26(20-8-5-9-21(12-20)27-32(30,31)22-10-11-22)23-15-28(16-24(23)26)17-25(29)13-18-6-3-4-7-19(18)14-25/h2-9,12,22-24,27,29H,1,10-11,13-17H2/t23-,24+,26?
InChIKeyJUNNPHVRBBNBHU-MAOIWGCQSA-N
XLogP3.11
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,5S)-6-ethenyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide?
The IUPAC name of N-[3-[(1R,5S)-6-ethenyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide (CID 118102420) is N-[3-[(1R,5S)-6-ethenyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[3-[(1R,5S)-6-ethenyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[3-[(1R,5S)-6-ethenyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide is C=CC1(c2cccc(NS(=O)(=O)C3CC3)c2)[C@@H]2CN(CC3(O)Cc4ccccc4C3)C[C@@H]21.
What is the InChIKey of N-[3-[(1R,5S)-6-ethenyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide?
The InChIKey is JUNNPHVRBBNBHU-MAOIWGCQSA-N. The full InChI is InChI=1S/C26H30N2O3S/c1-2-26(20-8-5-9-21(12-20)27-32(30,31)22-10-11-22)23-15-28(16-24(23)26)17-25(29)13-18-6-3-4-7-19(18)14-25/h2-9,12,22-24,27,29H,1,10-11,13-17H2/t23-,24+,26?.
What are the key properties of N-[3-[(1R,5S)-6-ethenyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide?
N-[3-[(1R,5S)-6-ethenyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide has a molecular weight of 450.60 g/mol, XLogP of 3.11, 7 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-ethenyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide is sourced from PubChem (CID 118102420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).