N-[3-[8-hydroxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]phenyl]-2-methoxyethanesulfonamide

C27H37N3O4S — CID 91508867

IUPACN-[3-[8-hydroxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]phenyl]-2-methoxyethanesulfonamide
SMILESCOCCS(=O)(=O)Nc1cccc(C2(O)C3CCC2CN(Cc2ccc(N4CCCC4)cc2)C3)c1
InChIInChI=1S/C27H37N3O4S/c1-34-15-16-35(32,33)28-25-6-4-5-22(17-25)27(31)23-9-10-24(27)20-29(19-23)18-21-7-11-26(12-8-21)30-13-2-3-14-30/h4-8,11-12,17,23-24,28,31H,2-3,9-10,13-16,18-20H2,1H3
InChIKeyPEVJTBJVTQVUIC-UHFFFAOYSA-N
MW499.68 g/mol
LogP3.40
Rot. Bonds9

About N-[3-[8-hydroxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]phenyl]-2-methoxyethanesulfonamide

N-[3-[8-hydroxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]phenyl]-2-methoxyethanesulfonamide (PubChem CID 91508867) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is N-[3-[8-hydroxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]phenyl]-2-methoxyethanesulfonamide.

Molecular Properties

Compound NameN-[3-[8-hydroxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]phenyl]-2-methoxyethanesulfonamide
PubChem CID91508867
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC NameN-[3-[8-hydroxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]phenyl]-2-methoxyethanesulfonamide
SMILESCOCCS(=O)(=O)Nc1cccc(C2(O)C3CCC2CN(Cc2ccc(N4CCCC4)cc2)C3)c1
InChIInChI=1S/C27H37N3O4S/c1-34-15-16-35(32,33)28-25-6-4-5-22(17-25)27(31)23-9-10-24(27)20-29(19-23)18-21-7-11-26(12-8-21)30-13-2-3-14-30/h4-8,11-12,17,23-24,28,31H,2-3,9-10,13-16,18-20H2,1H3
InChIKeyPEVJTBJVTQVUIC-UHFFFAOYSA-N
XLogP3.40
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[8-methoxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]benzamide
CID 11441532
2-methoxy-N-[3-(8-methoxy-3-azabicyclo[3.2.1]octan-8-yl)phenyl]ethanesulfonamide
CID 91063553
8-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
CID 69431075
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
8-(3-aminophenyl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
CID 69428909
2-methoxy-N-(3-pyrrolidin-1-ylsulfonylphenyl)ethanesulfonamide
CID 110312115
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CID 69426416
N-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-2-methoxyethanesulfonamide
CID 110302048
2-methoxy-N-[3-[2-[2-(2-phenylethoxy)ethyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide
CID 91201439
3-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1-sulfonamide
CID 60959543
2-methoxy-N-[3-[2-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide
CID 91107850

Frequently Asked Questions

What is the IUPAC name of N-[3-[8-hydroxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]phenyl]-2-methoxyethanesulfonamide?
The IUPAC name of N-[3-[8-hydroxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]phenyl]-2-methoxyethanesulfonamide (CID 91508867) is N-[3-[8-hydroxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]phenyl]-2-methoxyethanesulfonamide.
What is the SMILES notation for N-[3-[8-hydroxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]phenyl]-2-methoxyethanesulfonamide?
The canonical SMILES for N-[3-[8-hydroxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]phenyl]-2-methoxyethanesulfonamide is COCCS(=O)(=O)Nc1cccc(C2(O)C3CCC2CN(Cc2ccc(N4CCCC4)cc2)C3)c1.
What is the InChIKey of N-[3-[8-hydroxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]phenyl]-2-methoxyethanesulfonamide?
The InChIKey is PEVJTBJVTQVUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-34-15-16-35(32,33)28-25-6-4-5-22(17-25)27(31)23-9-10-24(27)20-29(19-23)18-21-7-11-26(12-8-21)30-13-2-3-14-30/h4-8,11-12,17,23-24,28,31H,2-3,9-10,13-16,18-20H2,1H3.
What are the key properties of N-[3-[8-hydroxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]phenyl]-2-methoxyethanesulfonamide?
N-[3-[8-hydroxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]phenyl]-2-methoxyethanesulfonamide has a molecular weight of 499.68 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[8-hydroxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]phenyl]-2-methoxyethanesulfonamide is sourced from PubChem (CID 91508867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).