N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-methoxyethanesulfonamide

C27H36N2O4S — CID 90880447

IUPACN-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-methoxyethanesulfonamide
SMILESCOCCS(=O)(=O)Nc1cccc(C2(C(C)C)C3CN(CC4(O)Cc5ccccc5C4)CC32)c1
InChIInChI=1S/C27H36N2O4S/c1-19(2)27(22-9-6-10-23(13-22)28-34(31,32)12-11-33-3)24-16-29(17-25(24)27)18-26(30)14-20-7-4-5-8-21(20)15-26/h4-10,13,19,24-25,28,30H,11-12,14-18H2,1-3H3
InChIKeySZIAUJLYPVJUBW-UHFFFAOYSA-N
MW484.66 g/mol
LogP3.06
Rot. Bonds9

About N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-methoxyethanesulfonamide

N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-methoxyethanesulfonamide (PubChem CID 90880447) has the molecular formula C27H36N2O4S and a molecular weight of 484.66 g/mol. Its IUPAC name is N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-methoxyethanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-methoxyethanesulfonamide
PubChem CID90880447
Molecular FormulaC27H36N2O4S
Molecular Weight484.66 g/mol
Exact Mass484.24
IUPAC NameN-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-methoxyethanesulfonamide
SMILESCOCCS(=O)(=O)Nc1cccc(C2(C(C)C)C3CN(CC4(O)Cc5ccccc5C4)CC32)c1
InChIInChI=1S/C27H36N2O4S/c1-19(2)27(22-9-6-10-23(13-22)28-34(31,32)12-11-33-3)24-16-29(17-25(24)27)18-26(30)14-20-7-4-5-8-21(20)15-26/h4-10,13,19,24-25,28,30H,11-12,14-18H2,1-3H3
InChIKeySZIAUJLYPVJUBW-UHFFFAOYSA-N
XLogP3.06
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.66
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-methoxyethanesulfonamide with MolForge

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Related Compounds

N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 22139888
N-[3-[8-hydroxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]phenyl]-2-methoxyethanesulfonamide
CID 91508867
N-[3-[8-hydroxy-3-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]phenyl]methanesulfonamide
CID 69426416
N-[3-[(1R,5S)-3-hexyl-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 57391421
N-[3-[6-ethyl-3-[2-(2-hydroxy-1,3-dihydroinden-2-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 22139872
N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]phenyl]acetamide
CID 11177634
N-[3-cyano-5-[6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 22139876
N-[3-[3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide;hydrochloride
CID 140742799
N-[3-[(1R,5S)-6-ethyl-3-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide
CID 122552741
2-methoxy-N-[3-(8-methoxy-3-azabicyclo[3.2.1]octan-8-yl)phenyl]ethanesulfonamide
CID 91063553
3-[6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzamide
CID 10231573
2-[(6-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1,3-dihydroinden-2-ol;N-phenylcyclopropanesulfonamide
CID 144848100

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-methoxyethanesulfonamide?
The IUPAC name of N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-methoxyethanesulfonamide (CID 90880447) is N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-methoxyethanesulfonamide.
What is the SMILES notation for N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-methoxyethanesulfonamide?
The canonical SMILES for N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-methoxyethanesulfonamide is COCCS(=O)(=O)Nc1cccc(C2(C(C)C)C3CN(CC4(O)Cc5ccccc5C4)CC32)c1.
What is the InChIKey of N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-methoxyethanesulfonamide?
The InChIKey is SZIAUJLYPVJUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4S/c1-19(2)27(22-9-6-10-23(13-22)28-34(31,32)12-11-33-3)24-16-29(17-25(24)27)18-26(30)14-20-7-4-5-8-21(20)15-26/h4-10,13,19,24-25,28,30H,11-12,14-18H2,1-3H3.
What are the key properties of N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-methoxyethanesulfonamide?
N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-methoxyethanesulfonamide has a molecular weight of 484.66 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-methoxyethanesulfonamide is sourced from PubChem (CID 90880447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).