N-[2-[2-(3-methylphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide

C16H22N2O3S — CID 156602068

IUPACN-[2-[2-(3-methylphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide
SMILESCc1cccc(CC(=O)N2CC3CC(NS(C)(=O)=O)C2C3)c1
InChIInChI=1S/C16H22N2O3S/c1-11-4-3-5-12(6-11)9-16(19)18-10-13-7-14(15(18)8-13)17-22(2,20)21/h3-6,13-15,17H,7-10H2,1-2H3
InChIKeyWTHJGRZDJBTNPV-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.08
Rot. Bonds4

About N-[2-[2-(3-methylphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide

N-[2-[2-(3-methylphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide (PubChem CID 156602068) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is N-[2-[2-(3-methylphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(3-methylphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide
PubChem CID156602068
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC NameN-[2-[2-(3-methylphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide
SMILESCc1cccc(CC(=O)N2CC3CC(NS(C)(=O)=O)C2C3)c1
InChIInChI=1S/C16H22N2O3S/c1-11-4-3-5-12(6-11)9-16(19)18-10-13-7-14(15(18)8-13)17-22(2,20)21/h3-6,13-15,17H,7-10H2,1-2H3
InChIKeyWTHJGRZDJBTNPV-UHFFFAOYSA-N
XLogP1.08
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-Ethyl-8-methylsulfonyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
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N-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-methylphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide?
The IUPAC name of N-[2-[2-(3-methylphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide (CID 156602068) is N-[2-[2-(3-methylphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-(3-methylphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide?
The canonical SMILES for N-[2-[2-(3-methylphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide is Cc1cccc(CC(=O)N2CC3CC(NS(C)(=O)=O)C2C3)c1.
What is the InChIKey of N-[2-[2-(3-methylphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide?
The InChIKey is WTHJGRZDJBTNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-11-4-3-5-12(6-11)9-16(19)18-10-13-7-14(15(18)8-13)17-22(2,20)21/h3-6,13-15,17H,7-10H2,1-2H3.
What are the key properties of N-[2-[2-(3-methylphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide?
N-[2-[2-(3-methylphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide has a molecular weight of 322.43 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-methylphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide is sourced from PubChem (CID 156602068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).