N-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-oxoethyl]-2,5-dimethylbenzenesulfonamide

C16H23N3O3S — CID 138035760

IUPACN-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-oxoethyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCC(=O)N2CCN3CCC2C3)c1
InChIInChI=1S/C16H23N3O3S/c1-12-3-4-13(2)15(9-12)23(21,22)17-10-16(20)19-8-7-18-6-5-14(19)11-18/h3-4,9,14,17H,5-8,10-11H2,1-2H3
InChIKeyHPYKNMZMRUSOEM-UHFFFAOYSA-N
MW337.45 g/mol
LogP0.50
Rot. Bonds4

About N-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-oxoethyl]-2,5-dimethylbenzenesulfonamide

N-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-oxoethyl]-2,5-dimethylbenzenesulfonamide (PubChem CID 138035760) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is N-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-oxoethyl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-oxoethyl]-2,5-dimethylbenzenesulfonamide
PubChem CID138035760
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC NameN-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-oxoethyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCC(=O)N2CCN3CCC2C3)c1
InChIInChI=1S/C16H23N3O3S/c1-12-3-4-13(2)15(9-12)23(21,22)17-10-16(20)19-8-7-18-6-5-14(19)11-18/h3-4,9,14,17H,5-8,10-11H2,1-2H3
InChIKeyHPYKNMZMRUSOEM-UHFFFAOYSA-N
XLogP0.50
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-oxoethyl]-2,5-dimethylbenzenesulfonamide with MolForge

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Related Compounds

N-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-2,5-dimethylbenzenesulfonamide
CID 90589626
2-[(2,5-dimethylphenyl)sulfonylamino]acetamide
CID 9189431
2,4-dimethyl-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 112995675
2,5-dimethyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]benzenesulfonamide
CID 113001141
2,5-dimethyl-N-[2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 90628600
2,5-dimethyl-N-[2-oxo-2-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethyl]benzenesulfonamide
CID 121150404
N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide
CID 55898654
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2,5-dimethylbenzenesulfonamide
CID 86915821
2,5-dimethyl-N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 91814561
2,5-dimethyl-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]benzenesulfonamide
CID 94061337
N-(4-hydroxy-2-methylbutyl)-2,5-dimethylbenzenesulfonamide
CID 66108868
2-[(2,5-dimethylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 112992587

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-oxoethyl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-oxoethyl]-2,5-dimethylbenzenesulfonamide (CID 138035760) is N-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-oxoethyl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-oxoethyl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-oxoethyl]-2,5-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NCC(=O)N2CCN3CCC2C3)c1.
What is the InChIKey of N-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-oxoethyl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is HPYKNMZMRUSOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-12-3-4-13(2)15(9-12)23(21,22)17-10-16(20)19-8-7-18-6-5-14(19)11-18/h3-4,9,14,17H,5-8,10-11H2,1-2H3.
What are the key properties of N-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-oxoethyl]-2,5-dimethylbenzenesulfonamide?
N-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-oxoethyl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 337.45 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2-oxoethyl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 138035760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).