N-[3-[2-[3-[1-(hydroxymethyl)cyclopentyl]propyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide

C24H38N2O3S — CID 22064588

IUPACN-[3-[2-[3-[1-(hydroxymethyl)cyclopentyl]propyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C23CCCC(C2)N(CCCC2(CO)CCCC2)CC3)c1
InChIInChI=1S/C24H38N2O3S/c1-30(28,29)25-21-8-4-7-20(17-21)24-13-5-9-22(18-24)26(16-14-24)15-6-12-23(19-27)10-2-3-11-23/h4,7-8,17,22,25,27H,2-3,5-6,9-16,18-19H2,1H3
InChIKeyVAUGDBVWSJSZJP-UHFFFAOYSA-N
MW434.65 g/mol
LogP4.28
Rot. Bonds8

About N-[3-[2-[3-[1-(hydroxymethyl)cyclopentyl]propyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide

N-[3-[2-[3-[1-(hydroxymethyl)cyclopentyl]propyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide (PubChem CID 22064588) has the molecular formula C24H38N2O3S and a molecular weight of 434.65 g/mol. Its IUPAC name is N-[3-[2-[3-[1-(hydroxymethyl)cyclopentyl]propyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[3-[1-(hydroxymethyl)cyclopentyl]propyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide
PubChem CID22064588
Molecular FormulaC24H38N2O3S
Molecular Weight434.65 g/mol
Exact Mass434.26
IUPAC NameN-[3-[2-[3-[1-(hydroxymethyl)cyclopentyl]propyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C23CCCC(C2)N(CCCC2(CO)CCCC2)CC3)c1
InChIInChI=1S/C24H38N2O3S/c1-30(28,29)25-21-8-4-7-20(17-21)24-13-5-9-22(18-24)26(16-14-24)15-6-12-23(19-27)10-2-3-11-23/h4,7-8,17,22,25,27H,2-3,5-6,9-16,18-19H2,1H3
InChIKeyVAUGDBVWSJSZJP-UHFFFAOYSA-N
XLogP4.28
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.65
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-[1-(hydroxymethyl)cyclopentyl]propyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-[3-[1-(hydroxymethyl)cyclopentyl]propyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide (CID 22064588) is N-[3-[2-[3-[1-(hydroxymethyl)cyclopentyl]propyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-[3-[1-(hydroxymethyl)cyclopentyl]propyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-[3-[1-(hydroxymethyl)cyclopentyl]propyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(C23CCCC(C2)N(CCCC2(CO)CCCC2)CC3)c1.
What is the InChIKey of N-[3-[2-[3-[1-(hydroxymethyl)cyclopentyl]propyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide?
The InChIKey is VAUGDBVWSJSZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O3S/c1-30(28,29)25-21-8-4-7-20(17-21)24-13-5-9-22(18-24)26(16-14-24)15-6-12-23(19-27)10-2-3-11-23/h4,7-8,17,22,25,27H,2-3,5-6,9-16,18-19H2,1H3.
What are the key properties of N-[3-[2-[3-[1-(hydroxymethyl)cyclopentyl]propyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide?
N-[3-[2-[3-[1-(hydroxymethyl)cyclopentyl]propyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide has a molecular weight of 434.65 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[3-[1-(hydroxymethyl)cyclopentyl]propyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 22064588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).