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

C25H32N2O4S — CID 69426416

IUPACN-[3-[8-hydroxy-3-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C2(O)C3CCC2CN(CC2(O)CCc4ccccc4C2)C3)c1
InChIInChI=1S/C25H32N2O4S/c1-32(30,31)26-23-8-4-7-20(13-23)25(29)21-9-10-22(25)16-27(15-21)17-24(28)12-11-18-5-2-3-6-19(18)14-24/h2-8,13,21-22,26,28-29H,9-12,14-17H2,1H3
InChIKeyKQRVYIMNGHAEML-UHFFFAOYSA-N
MW456.61 g/mol
LogP2.51
Rot. Bonds5

About 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

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 (PubChem CID 69426416) has the molecular formula C25H32N2O4S and a molecular weight of 456.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[3-[8-hydroxy-3-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]phenyl]methanesulfonamide
PubChem CID69426416
Molecular FormulaC25H32N2O4S
Molecular Weight456.61 g/mol
Exact Mass456.21
IUPAC NameN-[3-[8-hydroxy-3-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C2(O)C3CCC2CN(CC2(O)CCc4ccccc4C2)C3)c1
InChIInChI=1S/C25H32N2O4S/c1-32(30,31)26-23-8-4-7-20(13-23)25(29)21-9-10-22(25)16-27(15-21)17-24(28)12-11-18-5-2-3-6-19(18)14-24/h2-8,13,21-22,26,28-29H,9-12,14-17H2,1H3
InChIKeyKQRVYIMNGHAEML-UHFFFAOYSA-N
XLogP2.51
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-[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-hydroxy-1,3-dihydroinden-2-yl)methyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-methoxyethanesulfonamide
CID 90880447
N-[3-[3-[3-(2-amino-1,3-dihydroinden-2-yl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 22139935
1-[3-(methanesulfonamido)phenyl]cyclopentane-1-carboxylic acid
CID 117455529
2-[(6-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1,3-dihydroinden-2-ol;N-phenylcyclopropanesulfonamide
CID 144848100
N-[3-(6-ethyl-3-prop-2-enyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide
CID 59113232
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-(3,6-diethyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide
CID 59878281
N-[3-[1-(aminomethyl)cyclopropyl]phenyl]methanesulfonamide
CID 117353694

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)Nc1cccc(C2(O)C3CCC2CN(CC2(O)CCc4ccccc4C2)C3)c1.
What is the InChIKey of 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?
The InChIKey is KQRVYIMNGHAEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4S/c1-32(30,31)26-23-8-4-7-20(13-23)25(29)21-9-10-22(25)16-27(15-21)17-24(28)12-11-18-5-2-3-6-19(18)14-24/h2-8,13,21-22,26,28-29H,9-12,14-17H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 456.61 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69426416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).